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

C18H25ClN2O5 — CID 120695071

IUPAC(2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(OC(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc1Cl
InChIInChI=1S/C18H25ClN2O5/c1-10(2)7-15(18(24)25)21-16(22)9-20-17(23)12(4)26-13-5-6-14(19)11(3)8-13/h5-6,8,10,12,15H,7,9H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t12?,15-/m0/s1
InChIKeyMKDJFRCIIIKMQE-CVRLYYSRSA-N
MW384.86 g/mol
LogP2.15
Rot. Bonds9

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

(2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695071) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695071
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Name(2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(OC(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc1Cl
InChIInChI=1S/C18H25ClN2O5/c1-10(2)7-15(18(24)25)21-16(22)9-20-17(23)12(4)26-13-5-6-14(19)11(3)8-13/h5-6,8,10,12,15H,7,9H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t12?,15-/m0/s1
InChIKeyMKDJFRCIIIKMQE-CVRLYYSRSA-N
XLogP2.15
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-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

(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid
CID 120694625
5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
CID 119235299
(2S)-2-(4-chloro-3-methylphenoxy)-N-[(2-methylphenyl)methyl]propanamide
CID 99132986
2-(4-chloro-3-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 53288853
N-benzhydryl-2-(4-chloro-3-methylphenoxy)propanamide
CID 132656978
2-(4-chloro-3-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132652833
2-(4-chloro-3-methylphenoxy)-N-[(1S)-1-phenylethyl]propanamide
CID 133190294
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228830
N-[2-(4-aminophenyl)ethyl]-2-(4-chloro-3-methylphenoxy)propanamide
CID 119549010
2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 119187898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid (CID 120695071) is (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid is Cc1cc(OC(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc1Cl.
What is the InChIKey of (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is MKDJFRCIIIKMQE-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H25ClN2O5/c1-10(2)7-15(18(24)25)21-16(22)9-20-17(23)12(4)26-13-5-6-14(19)11(3)8-13/h5-6,8,10,12,15H,7,9H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t12?,15-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 384.86 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(4-chloro-3-methylphenoxy)propanoylamino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).