(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C18H26ClN3O4 — CID 22883019

IUPAC(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O4/c1-4-14(11-5-7-12(19)8-6-11)21-18(26)16(10(2)3)22-17(25)13(20)9-15(23)24/h5-8,10,13-14,16H,4,9,20H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)/t13-,14-,16+/m0/s1
InChIKeyZBMAMTXEZPNZCS-OFQRWUPVSA-N
MW383.88 g/mol
LogP1.85
Rot. Bonds9

About (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22883019) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID22883019
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Name(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O4/c1-4-14(11-5-7-12(19)8-6-11)21-18(26)16(10(2)3)22-17(25)13(20)9-15(23)24/h5-8,10,13-14,16H,4,9,20H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)/t13-,14-,16+/m0/s1
InChIKeyZBMAMTXEZPNZCS-OFQRWUPVSA-N
XLogP1.85
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-(aminomethyl)-N-[1-(4-chlorophenyl)propyl]-3-methylbutanamide
CID 65225138
(3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 54213385
3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid
CID 64894322
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 122483135
2-amino-N-[1-(4-chlorophenyl)propyl]-2-phenylacetamide
CID 43704192
4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497036
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
CID 10314896
5-amino-N-[1-(4-chlorophenyl)propyl]-2-methylpentanamide
CID 104683907
(3S)-3-amino-N-[(1S)-1-(4-chlorophenyl)propyl]-3-phenylpropanamide
CID 124684118
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
CID 23377339
(2S)-2-amino-N-[1-(4-methylphenyl)propyl]pentanamide
CID 107568564
(3S)-3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 120606635

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 22883019) is (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZBMAMTXEZPNZCS-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-4-14(11-5-7-12(19)8-6-11)21-18(26)16(10(2)3)22-17(25)13(20)9-15(23)24/h5-8,10,13-14,16H,4,9,20H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)/t13-,14-,16+/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 383.88 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22883019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).