(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide

C18H26N4O4 — CID 123994187

IUPAC(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C=O)CC(N)=O
InChIInChI=1S/C18H26N4O4/c1-11(2)16(18(26)21-13(10-23)9-15(20)24)22-17(25)14(19)8-12-6-4-3-5-7-12/h3-7,10-11,13-14,16H,8-9,19H2,1-2H3,(H2,20,24)(H,21,26)(H,22,25)/t13-,14-,16-/m0/s1
InChIKeyWZZOXXGMKFTRHL-DZKIICNBSA-N
MW362.43 g/mol
LogP-0.74
Rot. Bonds10

About (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide

(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide (PubChem CID 123994187) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
PubChem CID123994187
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C=O)CC(N)=O
InChIInChI=1S/C18H26N4O4/c1-11(2)16(18(26)21-13(10-23)9-15(20)24)22-17(25)14(19)8-12-6-4-3-5-7-12/h3-7,10-11,13-14,16H,8-9,19H2,1-2H3,(H2,20,24)(H,21,26)(H,22,25)/t13-,14-,16-/m0/s1
InChIKeyWZZOXXGMKFTRHL-DZKIICNBSA-N
XLogP-0.74
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
(2S)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 175717417
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22659936
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 145457323
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22659917
4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18232198
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide (CID 123994187) is (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C=O)CC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide?
The InChIKey is WZZOXXGMKFTRHL-DZKIICNBSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-11(2)16(18(26)21-13(10-23)9-15(20)24)22-17(25)14(19)8-12-6-4-3-5-7-12/h3-7,10-11,13-14,16H,8-9,19H2,1-2H3,(H2,20,24)(H,21,26)(H,22,25)/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide?
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide has a molecular weight of 362.43 g/mol, XLogP of -0.74, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 123994187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).