(2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

C14H19N3O5 — CID 56774523

IUPAC(2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H19N3O5/c18-11-6-7-17(14(22)16-11)8-10(13(20)21)15-12(19)9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H,15,19)(H,20,21)(H,16,18,22)/t10-/m0/s1
InChIKeyUKYHNLMFXHXTCD-JTQLQIEISA-N
MW309.32 g/mol
LogP-0.31
Rot. Bonds5

About (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774523) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774523
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H19N3O5/c18-11-6-7-17(14(22)16-11)8-10(13(20)21)15-12(19)9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H,15,19)(H,20,21)(H,16,18,22)/t10-/m0/s1
InChIKeyUKYHNLMFXHXTCD-JTQLQIEISA-N
XLogP-0.31
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(cyclohexanecarbonylamino)propanoic acid
CID 56774459
(2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid
CID 56774467
(2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774482
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
CID 56774522
(2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774534
(2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774496
(2S)-2-(cyclopentanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774505
2-[[3-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]cyclohexanecarbonyl]amino]acetic acid
CID 145862980
2-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170165
4-Methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43353314
3-Methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43356482
2-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774523) is (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is O=C(N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is UKYHNLMFXHXTCD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O5/c18-11-6-7-17(14(22)16-11)8-10(13(20)21)15-12(19)9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H,15,19)(H,20,21)(H,16,18,22)/t10-/m0/s1.
What are the key properties of (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 309.32 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).