(2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid

C24H38N2O6 — CID 10765973

IUPAC(2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C24H38N2O6/c1-7-17(2)20(25-23(30)32-24(3,4)5)21(27)26(6)19(22(28)29)14-11-15-31-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-20H,7,11,14-16H2,1-6H3,(H,25,30)(H,28,29)/t17-,19+,20+/m1/s1
InChIKeyOHBLJYUNTDQOJA-HOJAQTOUSA-N
MW450.58 g/mol
LogP3.83
Rot. Bonds12

About (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid

(2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid (PubChem CID 10765973) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid
PubChem CID10765973
Molecular FormulaC24H38N2O6
Molecular Weight450.58 g/mol
Exact Mass450.27
IUPAC Name(2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C24H38N2O6/c1-7-17(2)20(25-23(30)32-24(3,4)5)21(27)26(6)19(22(28)29)14-11-15-31-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-20H,7,11,14-16H2,1-6H3,(H,25,30)(H,28,29)/t17-,19+,20+/m1/s1
InChIKeyOHBLJYUNTDQOJA-HOJAQTOUSA-N
XLogP3.83
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
CID 165464633
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020819
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate
CID 70001737
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18020855
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70415743
benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate
CID 135009315
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid?
The IUPAC name of (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid (CID 10765973) is (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid is CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CCCOCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid?
The InChIKey is OHBLJYUNTDQOJA-HOJAQTOUSA-N. The full InChI is InChI=1S/C24H38N2O6/c1-7-17(2)20(25-23(30)32-24(3,4)5)21(27)26(6)19(22(28)29)14-11-15-31-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-20H,7,11,14-16H2,1-6H3,(H,25,30)(H,28,29)/t17-,19+,20+/m1/s1.
What are the key properties of (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid?
(2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid has a molecular weight of 450.58 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 10765973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).