[(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid

C24H26N4O9 — CID 142729882

IUPAC[(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid
SMILESNC(=O)C(Cc1ccccc1)[C@H](NC(=O)O)C(=O)OC(=O)[C@@H](NC(=O)O)C(Cc1ccccc1)C(N)=O
InChIInChI=1S/C24H26N4O9/c25-19(29)15(11-13-7-3-1-4-8-13)17(27-23(33)34)21(31)37-22(32)18(28-24(35)36)16(20(26)30)12-14-9-5-2-6-10-14/h1-10,15-18,27-28H,11-12H2,(H2,25,29)(H2,26,30)(H,33,34)(H,35,36)/t15?,16?,17-,18-/m0/s1
InChIKeyOWKPLROAMRTIFS-FOIPXRHGSA-N
MW514.49 g/mol
LogP0.02
Rot. Bonds12

About [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid

[(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid (PubChem CID 142729882) has the molecular formula C24H26N4O9 and a molecular weight of 514.49 g/mol. Its IUPAC name is [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid
PubChem CID142729882
Molecular FormulaC24H26N4O9
Molecular Weight514.49 g/mol
Exact Mass514.17
IUPAC Name[(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid
SMILESNC(=O)C(Cc1ccccc1)[C@H](NC(=O)O)C(=O)OC(=O)[C@@H](NC(=O)O)C(Cc1ccccc1)C(N)=O
InChIInChI=1S/C24H26N4O9/c25-19(29)15(11-13-7-3-1-4-8-13)17(27-23(33)34)21(31)37-22(32)18(28-24(35)36)16(20(26)30)12-14-9-5-2-6-10-14/h1-10,15-18,27-28H,11-12H2,(H2,25,29)(H2,26,30)(H,33,34)(H,35,36)/t15?,16?,17-,18-/m0/s1
InChIKeyOWKPLROAMRTIFS-FOIPXRHGSA-N
XLogP0.02
TPSA228.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-hydroxy-3-(methylamino)propanamide
CID 174250147
tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate
CID 142645746
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
CID 175525029
CID 175525029
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
1,2-diphenylethylurea
CID 2853470
3-methyl-2-(1-phenylpropan-2-ylamino)butanamide
CID 106344213
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid
CID 67911828
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid (CID 142729882) is [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid is NC(=O)C(Cc1ccccc1)[C@H](NC(=O)O)C(=O)OC(=O)[C@@H](NC(=O)O)C(Cc1ccccc1)C(N)=O.
What is the InChIKey of [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid?
The InChIKey is OWKPLROAMRTIFS-FOIPXRHGSA-N. The full InChI is InChI=1S/C24H26N4O9/c25-19(29)15(11-13-7-3-1-4-8-13)17(27-23(33)34)21(31)37-22(32)18(28-24(35)36)16(20(26)30)12-14-9-5-2-6-10-14/h1-10,15-18,27-28H,11-12H2,(H2,25,29)(H2,26,30)(H,33,34)(H,35,36)/t15?,16?,17-,18-/m0/s1.
What are the key properties of [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid?
[(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid has a molecular weight of 514.49 g/mol, XLogP of 0.02, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-1-[(2S)-4-amino-3-benzyl-2-(carboxyamino)-4-oxobutanoyl]oxy-3-benzyl-1,4-dioxobutan-2-yl]carbamic acid is sourced from PubChem (CID 142729882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).