(2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid

C16H21ClN2O6 — CID 119193825

IUPAC(2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1)C(=O)O
InChIInChI=1S/C16H21ClN2O6/c1-4-8(2)13(16(22)23)19-15(21)9-5-10(17)14(11(6-9)24-3)25-7-12(18)20/h5-6,8,13H,4,7H2,1-3H3,(H2,18,20)(H,19,21)(H,22,23)/t8-,13-/m0/s1
InChIKeyFVPZJSZOLSBFNR-SDBXPKJASA-N
MW372.81 g/mol
LogP1.44
Rot. Bonds9

About (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid (PubChem CID 119193825) has the molecular formula C16H21ClN2O6 and a molecular weight of 372.81 g/mol. Its IUPAC name is (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid
PubChem CID119193825
Molecular FormulaC16H21ClN2O6
Molecular Weight372.81 g/mol
Exact Mass372.11
IUPAC Name(2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1)C(=O)O
InChIInChI=1S/C16H21ClN2O6/c1-4-8(2)13(16(22)23)19-15(21)9-5-10(17)14(11(6-9)24-3)25-7-12(18)20/h5-6,8,13H,4,7H2,1-3H3,(H2,18,20)(H,19,21)(H,22,23)/t8-,13-/m0/s1
InChIKeyFVPZJSZOLSBFNR-SDBXPKJASA-N
XLogP1.44
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid
CID 119169977
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 55499160
ethyl (2R,3R)-2-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]-3-methylpentanoate
CID 95782335
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 17442232
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 55820158
4-(2-amino-2-oxoethoxy)-3-chloro-N-[1-(3-chlorophenyl)propyl]-5-methoxybenzamide
CID 55582198
4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 43114925
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-(ethylamino)ethyl]-5-methoxybenzamide;hydrochloride
CID 119508033
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-methyl-1-thiophen-2-ylbutyl)benzamide
CID 55923138
4-(2-amino-2-oxoethoxy)-N-(1-aminopropan-2-yl)-3-chloro-5-methoxy-N-methylbenzamide
CID 119584039
N-(2-amino-2-methylpropyl)-4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzamide;hydrochloride
CID 119629178
(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 92922298

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid (CID 119193825) is (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid?
The InChIKey is FVPZJSZOLSBFNR-SDBXPKJASA-N. The full InChI is InChI=1S/C16H21ClN2O6/c1-4-8(2)13(16(22)23)19-15(21)9-5-10(17)14(11(6-9)24-3)25-7-12(18)20/h5-6,8,13H,4,7H2,1-3H3,(H2,18,20)(H,19,21)(H,22,23)/t8-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid has a molecular weight of 372.81 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119193825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).