(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid

C26H34ClNO5 — CID 70122671

IUPAC(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1ccc(C[C@H](NC(=O)[C@H](CC(C)C)OCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C26H34ClNO5/c1-17(2)13-24(33-16-20-5-9-21(27)10-6-20)25(29)28-23(26(30)31)14-19-7-11-22(12-8-19)32-15-18(3)4/h5-12,17-18,23-24H,13-16H2,1-4H3,(H,28,29)(H,30,31)/t23-,24-/m0/s1
InChIKeyBYTOIJVQMZQOBW-ZEQRLZLVSA-N
MW476.01 g/mol
LogP5.12
Rot. Bonds13

About (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid

(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 70122671) has the molecular formula C26H34ClNO5 and a molecular weight of 476.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
PubChem CID70122671
Molecular FormulaC26H34ClNO5
Molecular Weight476.01 g/mol
Exact Mass475.21
IUPAC Name(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1ccc(C[C@H](NC(=O)[C@H](CC(C)C)OCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C26H34ClNO5/c1-17(2)13-24(33-16-20-5-9-21(27)10-6-20)25(29)28-23(26(30)31)14-19-7-11-22(12-8-19)32-15-18(3)4/h5-12,17-18,23-24H,13-16H2,1-4H3,(H,28,29)(H,30,31)/t23-,24-/m0/s1
InChIKeyBYTOIJVQMZQOBW-ZEQRLZLVSA-N
XLogP5.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 70122962
(2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide
CID 142041291
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
CID 20758732
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
CID 108802907
(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid
CID 70123282
(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 59926456
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid (CID 70122671) is (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid is CC(C)COc1ccc(C[C@H](NC(=O)[C@H](CC(C)C)OCc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The InChIKey is BYTOIJVQMZQOBW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H34ClNO5/c1-17(2)13-24(33-16-20-5-9-21(27)10-6-20)25(29)28-23(26(30)31)14-19-7-11-22(12-8-19)32-15-18(3)4/h5-12,17-18,23-24H,13-16H2,1-4H3,(H,28,29)(H,30,31)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 476.01 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 70122671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).