(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

C16H21ClN2O5 — CID 120694598

IUPAC(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc1Cl
InChIInChI=1S/C16H21ClN2O5/c1-9(2)6-12(16(22)23)19-14(20)8-18-15(21)10-4-5-11(17)13(7-10)24-3/h4-5,7,9,12H,6,8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-/m0/s1
InChIKeyRJBIQFKUZOFUQR-LBPRGKRZSA-N
MW356.81 g/mol
LogP1.69
Rot. Bonds8

About (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694598) has the molecular formula C16H21ClN2O5 and a molecular weight of 356.81 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694598
Molecular FormulaC16H21ClN2O5
Molecular Weight356.81 g/mol
Exact Mass356.11
IUPAC Name(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc1Cl
InChIInChI=1S/C16H21ClN2O5/c1-9(2)6-12(16(22)23)19-14(20)8-18-15(21)10-4-5-11(17)13(7-10)24-3/h4-5,7,9,12H,6,8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-/m0/s1
InChIKeyRJBIQFKUZOFUQR-LBPRGKRZSA-N
XLogP1.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[4-(methoxymethyl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694973
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120525982
2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120523671
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-4-methyl-2-[[2-[(6-propan-2-yloxypyridine-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694902
(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695276
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695546
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
(2S)-2-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 57102690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120694598) is (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is COc1cc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc1Cl.
What is the InChIKey of (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is RJBIQFKUZOFUQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClN2O5/c1-9(2)6-12(16(22)23)19-14(20)8-18-15(21)10-4-5-11(17)13(7-10)24-3/h4-5,7,9,12H,6,8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 356.81 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).