(2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

C26H31N3O7 — CID 174521416

IUPAC(2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C(=O)CN)[C@@H](CO)C(=O)O
InChIInChI=1S/C26H31N3O7/c1-3-15(2)23(24(32)29(22(31)12-27)21(13-30)25(33)34)28-26(35)36-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21,23,30H,3,12-14,27H2,1-2H3,(H,28,35)(H,33,34)/t15-,21-,23-/m0/s1
InChIKeyXTGXJYXXEZQNBZ-GNOCETLISA-N
MW497.55 g/mol
LogP1.70
Rot. Bonds10

About (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 174521416) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID174521416
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name(2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C(=O)CN)[C@@H](CO)C(=O)O
InChIInChI=1S/C26H31N3O7/c1-3-15(2)23(24(32)29(22(31)12-27)21(13-30)25(33)34)28-26(35)36-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21,23,30H,3,12-14,27H2,1-2H3,(H,28,35)(H,33,34)/t15-,21-,23-/m0/s1
InChIKeyXTGXJYXXEZQNBZ-GNOCETLISA-N
XLogP1.70
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate
CID 69351608
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoic acid;1H-pyridin-2-one
CID 70089356
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 174521416) is (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C(=O)CN)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is XTGXJYXXEZQNBZ-GNOCETLISA-N. The full InChI is InChI=1S/C26H31N3O7/c1-3-15(2)23(24(32)29(22(31)12-27)21(13-30)25(33)34)28-26(35)36-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21,23,30H,3,12-14,27H2,1-2H3,(H,28,35)(H,33,34)/t15-,21-,23-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 497.55 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 174521416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).