(2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid

C21H28N4O6 — CID 70385891

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid
SMILESCOc1ccc(N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C21H28N4O6/c1-13(24-20(29)31-21(2,3)4)18(26)25(15-6-8-16(30-5)9-7-15)17(19(27)28)10-14-11-22-12-23-14/h6-9,11-13,17H,10H2,1-5H3,(H,22,23)(H,24,29)(H,27,28)/t13-,17-/m0/s1
InChIKeyAMDWTLMMOONDHY-GUYCJALGSA-N
MW432.48 g/mol
LogP2.36
Rot. Bonds8

About (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid (PubChem CID 70385891) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid
PubChem CID70385891
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid
SMILESCOc1ccc(N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C21H28N4O6/c1-13(24-20(29)31-21(2,3)4)18(26)25(15-6-8-16(30-5)9-7-15)17(19(27)28)10-14-11-22-12-23-14/h6-9,11-13,17H,10H2,1-5H3,(H,22,23)(H,24,29)(H,27,28)/t13-,17-/m0/s1
InChIKeyAMDWTLMMOONDHY-GUYCJALGSA-N
XLogP2.36
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 21303285
tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205
(2R)-2-(N-[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-chloroanilino)propanoic acid
CID 142661172
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
methyl 3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118896971
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 91978535
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 94864160
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167431123

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid (CID 70385891) is (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid is COc1ccc(N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid?
The InChIKey is AMDWTLMMOONDHY-GUYCJALGSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-13(24-20(29)31-21(2,3)4)18(26)25(15-6-8-16(30-5)9-7-15)17(19(27)28)10-14-11-22-12-23-14/h6-9,11-13,17H,10H2,1-5H3,(H,22,23)(H,24,29)(H,27,28)/t13-,17-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid has a molecular weight of 432.48 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(4-methoxy-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)propanoic acid is sourced from PubChem (CID 70385891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).