(2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid

C23H28N2O6 — CID 101173483

IUPAC(2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC1=CC(=O)C(N[C@H](C(=O)O)C(C)C)=C(Cc2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C23H28N2O6/c1-12(2)18(22(28)29)24-16-11-17(26)20(25-19(13(3)4)23(30)31)15(21(16)27)10-14-8-6-5-7-9-14/h5-9,11-13,18-19,24-25H,10H2,1-4H3,(H,28,29)(H,30,31)/t18-,19-/m0/s1
InChIKeyJFBDEPFATHDRJP-OALUTQOASA-N
MW428.49 g/mol
LogP1.92
Rot. Bonds10

About (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid

(2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid (PubChem CID 101173483) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid
PubChem CID101173483
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC1=CC(=O)C(N[C@H](C(=O)O)C(C)C)=C(Cc2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C23H28N2O6/c1-12(2)18(22(28)29)24-16-11-17(26)20(25-19(13(3)4)23(30)31)15(21(16)27)10-14-8-6-5-7-9-14/h5-9,11-13,18-19,24-25H,10H2,1-4H3,(H,28,29)(H,30,31)/t18-,19-/m0/s1
InChIKeyJFBDEPFATHDRJP-OALUTQOASA-N
XLogP1.92
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-(3-Amino-2-oxo-4-phenyl-butyrylamino)-4-methyl-pentanoic acid
CID 10335303
(2S)-3-methyl-2-(phenacylamino)butanoic acid;hydrochloride
CID 44522552
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 76319171
N-acetylphenylalanylvaline
CID 4583839
DL-Valine, N-(3-oxo-3-phenylpropyl)-, hydrochloride
CID 2849544
N-[2-(acetylamino)-3-phenylacryloyl]phenylalanine
CID 5284827
(2S)-3-methyl-2-[(2-oxo-6-phenylhexanoyl)amino]butanoic acid
CID 127025415
Methyl 2-[(1,4-dioxo-2-naphthyl)amino]-4-methyl-pentanoate
CID 11565680
7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoylglycine
CID 14031665
D-Phenylalanine, N-[[4-(1-methylethenyl)-1-cyclohexen-1-yl]carbonyl]-, (S)-
CID 18631479
Leucyl-phenylalanyl-valine
CID 53825229
Abenquine A
CID 56834363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid (CID 101173483) is (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC1=CC(=O)C(N[C@H](C(=O)O)C(C)C)=C(Cc2ccccc2)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid?
The InChIKey is JFBDEPFATHDRJP-OALUTQOASA-N. The full InChI is InChI=1S/C23H28N2O6/c1-12(2)18(22(28)29)24-16-11-17(26)20(25-19(13(3)4)23(30)31)15(21(16)27)10-14-8-6-5-7-9-14/h5-9,11-13,18-19,24-25H,10H2,1-4H3,(H,28,29)(H,30,31)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid has a molecular weight of 428.49 g/mol, XLogP of 1.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 101173483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).