methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate

C21H24ClN3O4 — CID 37270139

IUPACmethyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)C[C@H](NC(N)=O)c1ccccc1C)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O4/c1-13-5-3-4-6-16(13)18(25-21(23)28)11-19(26)24-17(12-20(27)29-2)14-7-9-15(22)10-8-14/h3-10,17-18H,11-12H2,1-2H3,(H,24,26)(H3,23,25,28)/t17-,18+/m1/s1
InChIKeyDNNAHWGPSUTNHM-MSOLQXFVSA-N
MW417.89 g/mol
LogP3.17
Rot. Bonds8

About methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate

methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate (PubChem CID 37270139) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate
PubChem CID37270139
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Namemethyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)C[C@H](NC(N)=O)c1ccccc1C)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O4/c1-13-5-3-4-6-16(13)18(25-21(23)28)11-19(26)24-17(12-20(27)29-2)14-7-9-15(22)10-8-14/h3-10,17-18H,11-12H2,1-2H3,(H,24,26)(H3,23,25,28)/t17-,18+/m1/s1
InChIKeyDNNAHWGPSUTNHM-MSOLQXFVSA-N
XLogP3.17
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate with MolForge

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Related Compounds

(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8609312
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119525416
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607008
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
N-(1-amino-4-methylpentan-2-yl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119585603
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate (CID 37270139) is methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate is COC(=O)C[C@@H](NC(=O)C[C@H](NC(N)=O)c1ccccc1C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is DNNAHWGPSUTNHM-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-13-5-3-4-6-16(13)18(25-21(23)28)11-19(26)24-17(12-20(27)29-2)14-7-9-15(22)10-8-14/h3-10,17-18H,11-12H2,1-2H3,(H,24,26)(H3,23,25,28)/t17-,18+/m1/s1.
What are the key properties of methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate?
methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 417.89 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 37270139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).