(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C18H23N3O4 — CID 21129682

IUPAC(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21(11-13-7-5-4-6-8-13)15(16(22)23)9-14-10-19-12-20-14/h4-8,10,12,15H,9,11H2,1-3H3,(H,19,20)(H,22,23)/t15-/m0/s1
InChIKeyFNZOMLTUBUFORO-HNNXBMFYSA-N
MW345.40 g/mol
LogP2.84
Rot. Bonds6

About (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 21129682) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID21129682
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21(11-13-7-5-4-6-8-13)15(16(22)23)9-14-10-19-12-20-14/h4-8,10,12,15H,9,11H2,1-3H3,(H,19,20)(H,22,23)/t15-/m0/s1
InChIKeyFNZOMLTUBUFORO-HNNXBMFYSA-N
XLogP2.84
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)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)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate
CID 123393242
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 10686964
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
(2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid
CID 142661172
tert-butyl N-benzyl-N-[phenyl(trimethylstannyl)methyl]carbamate
CID 177468393
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 56924153
benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate
CID 67614823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 21129682) is (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is FNZOMLTUBUFORO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21(11-13-7-5-4-6-8-13)15(16(22)23)9-14-10-19-12-20-14/h4-8,10,12,15H,9,11H2,1-3H3,(H,19,20)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 21129682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).