(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid

C25H29N3O6 — CID 54405243

IUPAC(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)Cc1ccccc1
InChIInChI=1S/C25H29N3O6/c1-17(2)23(27-24(33)19-11-7-4-8-12-19)25(34)28(14-18-9-5-3-6-10-18)15-21(30)26-20(16-29)13-22(31)32/h3-12,16-17,20,23H,13-15H2,1-2H3,(H,26,30)(H,27,33)(H,31,32)/t20-,23-/m0/s1
InChIKeyVQFXQQFJNBRKFP-REWPJTCUSA-N
MW467.52 g/mol
LogP1.63
Rot. Bonds12

About (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 54405243) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
PubChem CID54405243
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)Cc1ccccc1
InChIInChI=1S/C25H29N3O6/c1-17(2)23(27-24(33)19-11-7-4-8-12-19)25(34)28(14-18-9-5-3-6-10-18)15-21(30)26-20(16-29)13-22(31)32/h3-12,16-17,20,23H,13-15H2,1-2H3,(H,26,30)(H,27,33)(H,31,32)/t20-,23-/m0/s1
InChIKeyVQFXQQFJNBRKFP-REWPJTCUSA-N
XLogP1.63
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 22117124
(3S)-3-[[2-[(3-acetamidophenyl)methyl-[(2S)-2-benzamido-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18667114
(3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87967124
(3S)-3-[[2-[[(2S)-2-(benzamidomethyl)butanoyl]-[(3-methylsulfonylphenyl)methyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 54203355
(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid
CID 22871589
(2S)-2-[[2-[benzoyl(benzyl)amino]acetyl]amino]propanoic acid
CID 157056155
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-[(2-phenylacetyl)amino]butanamide
CID 51156967
2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
CID 54183225
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]benzamide
CID 54311703
(3S)-3-[[(2S,5S)-2,6-dimethyl-5-(naphthalene-2-carbonylamino)-4-oxoheptanoyl]amino]-4-oxobutanoic acid
CID 139786800
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid (CID 54405243) is (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is VQFXQQFJNBRKFP-REWPJTCUSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-17(2)23(27-24(33)19-11-7-4-8-12-19)25(34)28(14-18-9-5-3-6-10-18)15-21(30)26-20(16-29)13-22(31)32/h3-12,16-17,20,23H,13-15H2,1-2H3,(H,26,30)(H,27,33)(H,31,32)/t20-,23-/m0/s1.
What are the key properties of (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 467.52 g/mol, XLogP of 1.63, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54405243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).