(3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide

C22H34ClN3O3 — CID 175151565

IUPAC(3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide
SMILESCOC[C@H](N)C(=O)N(C)[C@H](CC(=O)N[C@H]1CCCC[C@H]1C)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN3O3/c1-15-6-4-5-7-20(15)25-21(27)13-18(12-16-8-10-17(23)11-9-16)26(2)22(28)19(24)14-29-3/h8-11,15,18-20H,4-7,12-14,24H2,1-3H3,(H,25,27)/t15-,18+,19+,20+/m1/s1
InChIKeyFJICFLQZQXQCOX-TTYHFUOFSA-N
MW423.99 g/mol
LogP2.77
Rot. Bonds9

About (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide

(3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide (PubChem CID 175151565) has the molecular formula C22H34ClN3O3 and a molecular weight of 423.99 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide
PubChem CID175151565
Molecular FormulaC22H34ClN3O3
Molecular Weight423.99 g/mol
Exact Mass423.23
IUPAC Name(3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide
SMILESCOC[C@H](N)C(=O)N(C)[C@H](CC(=O)N[C@H]1CCCC[C@H]1C)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN3O3/c1-15-6-4-5-7-20(15)25-21(27)13-18(12-16-8-10-17(23)11-9-16)26(2)22(28)19(24)14-29-3/h8-11,15,18-20H,4-7,12-14,24H2,1-3H3,(H,25,27)/t15-,18+,19+,20+/m1/s1
InChIKeyFJICFLQZQXQCOX-TTYHFUOFSA-N
XLogP2.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-4-(dimethylamino)butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
CID 156778315
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9167461
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 9222495
2-(5-chloro-2-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9084409
2-(4-aminophenyl)-N-(2-methylcyclohexyl)acetamide;hydrochloride
CID 119676478
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11929339
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865726
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579280
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579279
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563605
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide (CID 175151565) is (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide is COC[C@H](N)C(=O)N(C)[C@H](CC(=O)N[C@H]1CCCC[C@H]1C)Cc1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide?
The InChIKey is FJICFLQZQXQCOX-TTYHFUOFSA-N. The full InChI is InChI=1S/C22H34ClN3O3/c1-15-6-4-5-7-20(15)25-21(27)13-18(12-16-8-10-17(23)11-9-16)26(2)22(28)19(24)14-29-3/h8-11,15,18-20H,4-7,12-14,24H2,1-3H3,(H,25,27)/t15-,18+,19+,20+/m1/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide?
(3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide has a molecular weight of 423.99 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]butanamide is sourced from PubChem (CID 175151565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).