(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid

C16H17N3O5 — CID 90182093

IUPAC(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H17N3O5/c1-10-8-19(16(24)18-14(10)21)9-13(20)17-12(15(22)23)7-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,17,20)(H,22,23)(H,18,21,24)/t12-/m0/s1
InChIKeyKSPYDWKPJZWKJW-LBPRGKRZSA-N
MW331.33 g/mol
LogP-0.34
Rot. Bonds6

About (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 90182093) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID90182093
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H17N3O5/c1-10-8-19(16(24)18-14(10)21)9-13(20)17-12(15(22)23)7-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,17,20)(H,22,23)(H,18,21,24)/t12-/m0/s1
InChIKeyKSPYDWKPJZWKJW-LBPRGKRZSA-N
XLogP-0.34
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-(4-methylphenyl)-3-phenylpropanamide
CID 161490663
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 71109313
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941832
N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide
CID 123325772
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
benzyl (2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoate
CID 100941823
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-methylphenyl)-pyridin-4-ylmethyl]acetamide
CID 77095713
(2S)-N-cyclohexyl-3-hydroxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanamide
CID 6723546
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 166334199
(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119367288
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 15403823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid (CID 90182093) is (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid is Cc1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is KSPYDWKPJZWKJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10-8-19(16(24)18-14(10)21)9-13(20)17-12(15(22)23)7-11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3,(H,17,20)(H,22,23)(H,18,21,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 331.33 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90182093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).