2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid

C16H18N4O4 — CID 91284759

IUPAC2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2)n(CC(=O)O)c1=O
InChIInChI=1S/C16H18N4O4/c1-10(17-2)15(23)19-12-8-18-14(11-6-4-3-5-7-11)20(16(12)24)9-13(21)22/h3-8,10,17H,9H2,1-2H3,(H,19,23)(H,21,22)/t10-/m0/s1
InChIKeyZIJJHNIGMGTCHK-JTQLQIEISA-N
MW330.34 g/mol
LogP0.54
Rot. Bonds6

About 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid

2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid (PubChem CID 91284759) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
PubChem CID91284759
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2)n(CC(=O)O)c1=O
InChIInChI=1S/C16H18N4O4/c1-10(17-2)15(23)19-12-8-18-14(11-6-4-3-5-7-11)20(16(12)24)9-13(21)22/h3-8,10,17H,9H2,1-2H3,(H,19,23)(H,21,22)/t10-/m0/s1
InChIKeyZIJJHNIGMGTCHK-JTQLQIEISA-N
XLogP0.54
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 67318480
2-[5-benzamido-2-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10199998
2-[5-benzamido-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10293083
(2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide
CID 146331996
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10159611
2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
CID 10093188
2-[5-(methoxymethyl)-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 18366637
N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
CID 67362365
2-[5-[[3-fluoro-4-(3-methoxyphenyl)benzoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 175993533
N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
CID 67361680

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid (CID 91284759) is 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid is CN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid?
The InChIKey is ZIJJHNIGMGTCHK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10(17-2)15(23)19-12-8-18-14(11-6-4-3-5-7-11)20(16(12)24)9-13(21)22/h3-8,10,17H,9H2,1-2H3,(H,19,23)(H,21,22)/t10-/m0/s1.
What are the key properties of 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid?
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid has a molecular weight of 330.34 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid is sourced from PubChem (CID 91284759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).