(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid

C17H20N4O5 — CID 174753981

IUPAC(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid
SMILESCCC(=O)N[C@@H](Cc1cncn1NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H20N4O5/c1-2-15(22)19-14(16(23)24)8-13-9-18-11-21(13)20-17(25)26-10-12-6-4-3-5-7-12/h3-7,9,11,14H,2,8,10H2,1H3,(H,19,22)(H,20,25)(H,23,24)/t14-/m0/s1
InChIKeyXUJYOHPVBRQXSL-AWEZNQCLSA-N
MW360.37 g/mol
LogP1.29
Rot. Bonds8

About (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid

(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid (PubChem CID 174753981) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid
PubChem CID174753981
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid
SMILESCCC(=O)N[C@@H](Cc1cncn1NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H20N4O5/c1-2-15(22)19-14(16(23)24)8-13-9-18-11-21(13)20-17(25)26-10-12-6-4-3-5-7-12/h3-7,9,11,14H,2,8,10H2,1H3,(H,19,22)(H,20,25)(H,23,24)/t14-/m0/s1
InChIKeyXUJYOHPVBRQXSL-AWEZNQCLSA-N
XLogP1.29
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530
3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104797558
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696724
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid (CID 174753981) is (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid is CCC(=O)N[C@@H](Cc1cncn1NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid?
The InChIKey is XUJYOHPVBRQXSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-2-15(22)19-14(16(23)24)8-13-9-18-11-21(13)20-17(25)26-10-12-6-4-3-5-7-12/h3-7,9,11,14H,2,8,10H2,1H3,(H,19,22)(H,20,25)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid?
(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid has a molecular weight of 360.37 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid is sourced from PubChem (CID 174753981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).