(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid

C16H20N4O3 — CID 154090472

IUPAC(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C[C@H](NC(=O)C[C@@H](N)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C16H20N4O3/c1-20-9-12(18-10-20)7-14(16(22)23)19-15(21)8-13(17)11-5-3-2-4-6-11/h2-6,9-10,13-14H,7-8,17H2,1H3,(H,19,21)(H,22,23)/t13-,14+/m1/s1
InChIKeyAULROAPTZJZHBY-KGLIPLIRSA-N
MW316.36 g/mol
LogP0.62
Rot. Bonds7

About (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid

(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid (PubChem CID 154090472) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
PubChem CID154090472
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C[C@H](NC(=O)C[C@@H](N)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C16H20N4O3/c1-20-9-12(18-10-20)7-14(16(22)23)19-15(21)8-13(17)11-5-3-2-4-6-11/h2-6,9-10,13-14H,7-8,17H2,1H3,(H,19,21)(H,22,23)/t13-,14+/m1/s1
InChIKeyAULROAPTZJZHBY-KGLIPLIRSA-N
XLogP0.62
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869978
(2R)-3-(1-methylimidazol-4-yl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 166310406
2-[(3-amino-3-phenylpropanoyl)amino]-4-methoxybutanoic acid
CID 62478473
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid
CID 126739603
(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 23642271
2-[(3-amino-3-phenylpropanoyl)amino]-5-methoxypentanoic acid
CID 81084032
2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid
CID 68621436
methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate
CID 59096124
(2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
CID 102142998
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid (CID 154090472) is (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid is Cn1cnc(C[C@H](NC(=O)C[C@@H](N)c2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?
The InChIKey is AULROAPTZJZHBY-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-20-9-12(18-10-20)7-14(16(22)23)19-15(21)8-13(17)11-5-3-2-4-6-11/h2-6,9-10,13-14H,7-8,17H2,1H3,(H,19,21)(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?
(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 154090472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).