(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C15H18N4O3 — CID 23642271

IUPAC(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N4O3/c16-12(10-4-2-1-3-5-10)7-14(20)19-13(15(21)22)6-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyLVVFYANJKYTPCY-QWHCGFSZSA-N
MW302.33 g/mol
LogP0.61
Rot. Bonds7

About (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 23642271) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID23642271
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N4O3/c16-12(10-4-2-1-3-5-10)7-14(20)19-13(15(21)22)6-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyLVVFYANJKYTPCY-QWHCGFSZSA-N
XLogP0.61
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869448
2-(3-aminopentanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864243
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
(2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894534
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251838
(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
CID 30052227
3-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18487954
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495693

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 23642271) is (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is N[C@@H](CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is LVVFYANJKYTPCY-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H18N4O3/c16-12(10-4-2-1-3-5-10)7-14(20)19-13(15(21)22)6-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 23642271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).