(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid

C27H33N3O6S — CID 22864502

IUPAC(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)C(Cc1ccccc1)C(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)O
InChIInChI=1S/C27H33N3O6S/c1-27(2,3)37(34,35)24(14-20-10-6-4-7-11-20)25(31)29-23(26(32)33)15-22-16-28-18-30(22)19-36-17-21-12-8-5-9-13-21/h4-13,16,18,23-24H,14-15,17,19H2,1-3H3,(H,29,31)(H,32,33)/t23-,24?/m0/s1
InChIKeyBURCBXPHNMYDAY-UXMRNZNESA-N
MW527.64 g/mol
LogP2.99
Rot. Bonds12

About (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid

(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid (PubChem CID 22864502) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
PubChem CID22864502
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Name(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)C(Cc1ccccc1)C(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)O
InChIInChI=1S/C27H33N3O6S/c1-27(2,3)37(34,35)24(14-20-10-6-4-7-11-20)25(31)29-23(26(32)33)15-22-16-28-18-30(22)19-36-17-21-12-8-5-9-13-21/h4-13,16,18,23-24H,14-15,17,19H2,1-3H3,(H,29,31)(H,32,33)/t23-,24?/m0/s1
InChIKeyBURCBXPHNMYDAY-UXMRNZNESA-N
XLogP2.99
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962
2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid
CID 20596037
(2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
CID 54560853
4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
CID 20596038
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 22845096
(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid
CID 174753981
tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate
CID 87849828
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid (CID 22864502) is (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid is CC(C)(C)S(=O)(=O)C(Cc1ccccc1)C(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid?
The InChIKey is BURCBXPHNMYDAY-UXMRNZNESA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-27(2,3)37(34,35)24(14-20-10-6-4-7-11-20)25(31)29-23(26(32)33)15-22-16-28-18-30(22)19-36-17-21-12-8-5-9-13-21/h4-13,16,18,23-24H,14-15,17,19H2,1-3H3,(H,29,31)(H,32,33)/t23-,24?/m0/s1.
What are the key properties of (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid?
(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid has a molecular weight of 527.64 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 22864502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).