(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid

C27H37NO5 — CID 70123282

IUPAC(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid
SMILESCC(C)(C)COc1ccc(C[C@H](NC(=O)[C@@H](OCc2ccccc2)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C27H37NO5/c1-26(2,3)18-33-21-14-12-19(13-15-21)16-22(25(30)31)28-24(29)23(27(4,5)6)32-17-20-10-8-7-9-11-20/h7-15,22-23H,16-18H2,1-6H3,(H,28,29)(H,30,31)/t22-,23+/m0/s1
InChIKeyPRGHEPVRQKWOGE-XZOQPEGZSA-N
MW455.60 g/mol
LogP4.85
Rot. Bonds10

About (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid

(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid (PubChem CID 70123282) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid
PubChem CID70123282
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid
SMILESCC(C)(C)COc1ccc(C[C@H](NC(=O)[C@@H](OCc2ccccc2)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C27H37NO5/c1-26(2,3)18-33-21-14-12-19(13-15-21)16-22(25(30)31)28-24(29)23(27(4,5)6)32-17-20-10-8-7-9-11-20/h7-15,22-23H,16-18H2,1-6H3,(H,28,29)(H,30,31)/t22-,23+/m0/s1
InChIKeyPRGHEPVRQKWOGE-XZOQPEGZSA-N
XLogP4.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59873427
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid
CID 130267090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid (CID 70123282) is (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid is CC(C)(C)COc1ccc(C[C@H](NC(=O)[C@@H](OCc2ccccc2)C(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid?
The InChIKey is PRGHEPVRQKWOGE-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H37NO5/c1-26(2,3)18-33-21-14-12-19(13-15-21)16-22(25(30)31)28-24(29)23(27(4,5)6)32-17-20-10-8-7-9-11-20/h7-15,22-23H,16-18H2,1-6H3,(H,28,29)(H,30,31)/t22-,23+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid?
(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid has a molecular weight of 455.60 g/mol, XLogP of 4.85, 10 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-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 70123282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).