(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid

C18H24N2O8 — CID 168878421

IUPAC(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid
SMILESCC(C)OC(=O)OCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H24N2O8/c1-11(2)28-18(25)27-10-26-17(24)14(8-12-6-4-3-5-7-12)20-16(23)13(19)9-15(21)22/h3-7,11,13-14H,8-10,19H2,1-2H3,(H,20,23)(H,21,22)/t13-,14-/m0/s1
InChIKeyKLFGOAOWEYJQJB-KBPBESRZSA-N
MW396.40 g/mol
LogP0.58
Rot. Bonds10

About (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid (PubChem CID 168878421) has the molecular formula C18H24N2O8 and a molecular weight of 396.40 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid
PubChem CID168878421
Molecular FormulaC18H24N2O8
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid
SMILESCC(C)OC(=O)OCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H24N2O8/c1-11(2)28-18(25)27-10-26-17(24)14(8-12-6-4-3-5-7-12)20-16(23)13(19)9-15(21)22/h3-7,11,13-14H,8-10,19H2,1-2H3,(H,20,23)(H,21,22)/t13-,14-/m0/s1
InChIKeyKLFGOAOWEYJQJB-KBPBESRZSA-N
XLogP0.58
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid (CID 168878421) is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid is CC(C)OC(=O)OCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid?
The InChIKey is KLFGOAOWEYJQJB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N2O8/c1-11(2)28-18(25)27-10-26-17(24)14(8-12-6-4-3-5-7-12)20-16(23)13(19)9-15(21)22/h3-7,11,13-14H,8-10,19H2,1-2H3,(H,20,23)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid has a molecular weight of 396.40 g/mol, XLogP of 0.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-(propan-2-yloxycarbonyloxymethoxy)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 168878421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).