(2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid

C36H47N5O7 — CID 91147726

IUPAC(2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid
SMILESCNCCC[C@H](N)C(=O)O.CNCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C30H33N3O5.C6H14N2O2/c1-31-17-9-16-26(29(35)36)32-28(34)27(18-20-10-3-2-4-11-20)33-30(37)38-19-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25;1-8-4-2-3-5(7)6(9)10/h2-8,10-15,25-27,31H,9,16-19H2,1H3,(H,32,34)(H,33,37)(H,35,36);5,8H,2-4,7H2,1H3,(H,9,10)/t26-,27-;5-/m00/s1
InChIKeyISQYOENXVWITQO-SXLAGZRWSA-N
MW661.80 g/mol
LogP3.10
Rot. Bonds17

About (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid

(2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid (PubChem CID 91147726) has the molecular formula C36H47N5O7 and a molecular weight of 661.80 g/mol. Its IUPAC name is (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid
PubChem CID91147726
Molecular FormulaC36H47N5O7
Molecular Weight661.80 g/mol
Exact Mass661.35
IUPAC Name(2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid
SMILESCNCCC[C@H](N)C(=O)O.CNCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C30H33N3O5.C6H14N2O2/c1-31-17-9-16-26(29(35)36)32-28(34)27(18-20-10-3-2-4-11-20)33-30(37)38-19-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25;1-8-4-2-3-5(7)6(9)10/h2-8,10-15,25-27,31H,9,16-19H2,1H3,(H,32,34)(H,33,37)(H,35,36);5,8H,2-4,7H2,1H3,(H,9,10)/t26-,27-;5-/m00/s1
InChIKeyISQYOENXVWITQO-SXLAGZRWSA-N
XLogP3.10
TPSA192.11 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10653164
methyl 2-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(methylamino)hexanoyl]amino]phenyl]-2-hydroxyacetate
CID 170114085
(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171639994
9H-fluoren-9-ylmethyl N-[5-(methylamino)-1-oxo-1-[(2-oxo-1-phenylpropyl)amino]pentan-2-yl]carbamate
CID 58413675
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid;methyl 2-aminoheptanoate;methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91563151
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid?
The IUPAC name of (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid (CID 91147726) is (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid is CNCCC[C@H](N)C(=O)O.CNCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid?
The InChIKey is ISQYOENXVWITQO-SXLAGZRWSA-N. The full InChI is InChI=1S/C30H33N3O5.C6H14N2O2/c1-31-17-9-16-26(29(35)36)32-28(34)27(18-20-10-3-2-4-11-20)33-30(37)38-19-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25;1-8-4-2-3-5(7)6(9)10/h2-8,10-15,25-27,31H,9,16-19H2,1H3,(H,32,34)(H,33,37)(H,35,36);5,8H,2-4,7H2,1H3,(H,9,10)/t26-,27-;5-/m00/s1.
What are the key properties of (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid?
(2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid has a molecular weight of 661.80 g/mol, XLogP of 3.10, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid is sourced from PubChem (CID 91147726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).