(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid

C21H24N2O6 — CID 15922425

IUPAC(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O6/c22-17(11-19(24)25)20(26)23-18(14-28-12-15-7-3-1-4-8-15)21(27)29-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,22H2,(H,23,26)(H,24,25)/t17-,18-/m0/s1
InChIKeyZXXYEIHZNMWQQP-ROUUACIJSA-N
MW400.43 g/mol
LogP1.23
Rot. Bonds11

About (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid (PubChem CID 15922425) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
PubChem CID15922425
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O6/c22-17(11-19(24)25)20(26)23-18(14-28-12-15-7-3-1-4-8-15)21(27)29-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,22H2,(H,23,26)(H,24,25)/t17-,18-/m0/s1
InChIKeyZXXYEIHZNMWQQP-ROUUACIJSA-N
XLogP1.23
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid with MolForge

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Related Compounds

(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 10763089
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
CID 88626910
CID 88626910
2-amino-N-(1-phenylmethoxypropan-2-yl)pentanamide;hydrochloride
CID 119335294
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid (CID 15922425) is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid?
The InChIKey is ZXXYEIHZNMWQQP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N2O6/c22-17(11-19(24)25)20(26)23-18(14-28-12-15-7-3-1-4-8-15)21(27)29-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,22H2,(H,23,26)(H,24,25)/t17-,18-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid has a molecular weight of 400.43 g/mol, XLogP of 1.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 15922425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).