(2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid

C21H31ClN2O6 — CID 70660583

IUPAC(2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid
SMILESCOc1ccc(C[C@@H](N)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O)cc1Cl
InChIInChI=1S/C21H31ClN2O6/c1-12(2)8-17(19(26)27)30-20(28)21(3,4)11-24-18(25)15(23)10-13-6-7-16(29-5)14(22)9-13/h6-7,9,12,15,17H,8,10-11,23H2,1-5H3,(H,24,25)(H,26,27)/t15-,17+/m1/s1
InChIKeyQFENTWWBPAYKGH-WBVHZDCISA-N
MW442.94 g/mol
LogP2.40
Rot. Bonds11

About (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid

(2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid (PubChem CID 70660583) has the molecular formula C21H31ClN2O6 and a molecular weight of 442.94 g/mol. Its IUPAC name is (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid
PubChem CID70660583
Molecular FormulaC21H31ClN2O6
Molecular Weight442.94 g/mol
Exact Mass442.19
IUPAC Name(2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid
SMILESCOc1ccc(C[C@@H](N)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O)cc1Cl
InChIInChI=1S/C21H31ClN2O6/c1-12(2)8-17(19(26)27)30-20(28)21(3,4)11-24-18(25)15(23)10-13-6-7-16(29-5)14(22)9-13/h6-7,9,12,15,17H,8,10-11,23H2,1-5H3,(H,24,25)(H,26,27)/t15-,17+/m1/s1
InChIKeyQFENTWWBPAYKGH-WBVHZDCISA-N
XLogP2.40
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-[3-[[2-[[(2E,7E,9Z)-10-amino-6-methyl-9-(methyliminomethyl)deca-2,7,9-trienoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid;2-chloro-1-methoxy-4-methylbenzene
CID 156719280
(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 100547766
benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate
CID 10555628
methyl 3-[(2-amino-4-methylpentanoyl)amino]-2,2-dimethylpropanoate
CID 113266912
[(2S)-1-(2-acetamidoethylsulfanyl)-4-methyl-1-oxopentan-2-yl] 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-(1-methylpyrazol-4-yl)octa-2,7-dienoyl]amino]propanoyl]amino]-2,2-dimethylpropanoate
CID 175776151
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
3-(3-chloro-4-methoxyphenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133241239
3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
CID 104905430
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid (CID 70660583) is (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid is COc1ccc(C[C@@H](N)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid?
The InChIKey is QFENTWWBPAYKGH-WBVHZDCISA-N. The full InChI is InChI=1S/C21H31ClN2O6/c1-12(2)8-17(19(26)27)30-20(28)21(3,4)11-24-18(25)15(23)10-13-6-7-16(29-5)14(22)9-13/h6-7,9,12,15,17H,8,10-11,23H2,1-5H3,(H,24,25)(H,26,27)/t15-,17+/m1/s1.
What are the key properties of (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid?
(2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid has a molecular weight of 442.94 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid is sourced from PubChem (CID 70660583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).