(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C18H25ClN2O4 — CID 120694411

IUPAC(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C18H25ClN2O4/c1-11(2)9-14(16(23)24)21-15(22)10-20-17(25)18(3,4)12-5-7-13(19)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyMAZDRNSJZLFYCW-AWEZNQCLSA-N
MW368.86 g/mol
LogP2.35
Rot. Bonds8

About (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694411) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694411
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C18H25ClN2O4/c1-11(2)9-14(16(23)24)21-15(22)10-20-17(25)18(3,4)12-5-7-13(19)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyMAZDRNSJZLFYCW-AWEZNQCLSA-N
XLogP2.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[[2-methyl-2-(4-methylphenyl)propanoyl]amino]pentanoic acid
CID 119363223
(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid
CID 80555300
(2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695335
(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695546
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
2-(3,4-dichlorophenyl)-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 49320012
2-(4-chlorophenyl)-N-(2-hydroxypropyl)-2-methylpropanamide
CID 110466162
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120694411) is (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is MAZDRNSJZLFYCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-11(2)9-14(16(23)24)21-15(22)10-20-17(25)18(3,4)12-5-7-13(19)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 368.86 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).