(2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid

C30H37NO5 — CID 70122962

IUPAC(2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1ccc(C[C@H](NC(=O)[C@@H](OCc2ccc3ccccc3c2)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C30H37NO5/c1-20(2)18-35-25-14-11-21(12-15-25)17-26(29(33)34)31-28(32)27(30(3,4)5)36-19-22-10-13-23-8-6-7-9-24(23)16-22/h6-16,20,26-27H,17-19H2,1-5H3,(H,31,32)(H,33,34)/t26-,27+/m0/s1
InChIKeyCGAUETHCVDIRDP-RRPNLBNLSA-N
MW491.63 g/mol
LogP5.62
Rot. Bonds11

About (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid

(2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 70122962) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
PubChem CID70122962
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name(2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1ccc(C[C@H](NC(=O)[C@@H](OCc2ccc3ccccc3c2)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C30H37NO5/c1-20(2)18-35-25-14-11-21(12-15-25)17-26(29(33)34)31-28(32)27(30(3,4)5)36-19-22-10-13-23-8-6-7-9-24(23)16-22/h6-16,20,26-27H,17-19H2,1-5H3,(H,31,32)(H,33,34)/t26-,27+/m0/s1
InChIKeyCGAUETHCVDIRDP-RRPNLBNLSA-N
XLogP5.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid
CID 70123282
(2S)-3,3-dimethyl-N-[(2R)-1-[4-(2-methylpropoxy)phenyl]propan-2-yl]-2-(naphthalen-1-ylmethoxy)butanamide
CID 142041264
(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 70122671
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid (CID 70122962) is (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid is CC(C)COc1ccc(C[C@H](NC(=O)[C@@H](OCc2ccc3ccccc3c2)C(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The InChIKey is CGAUETHCVDIRDP-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H37NO5/c1-20(2)18-35-25-14-11-21(12-15-25)17-26(29(33)34)31-28(32)27(30(3,4)5)36-19-22-10-13-23-8-6-7-9-24(23)16-22/h6-16,20,26-27H,17-19H2,1-5H3,(H,31,32)(H,33,34)/t26-,27+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
(2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 491.63 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3,3-dimethyl-2-(naphthalen-2-ylmethoxy)butanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 70122962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).