(2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid

C15H21N3O5 — CID 56774482

IUPAC(2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@H](NC(=O)C2CCCC2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C15H21N3O5/c1-2-9-7-18(15(23)17-12(9)19)8-11(14(21)22)16-13(20)10-5-3-4-6-10/h7,10-11H,2-6,8H2,1H3,(H,16,20)(H,21,22)(H,17,19,23)/t11-/m0/s1
InChIKeyWCJBVINEJUNDBE-NSHDSACASA-N
MW323.35 g/mol
LogP-0.14
Rot. Bonds6

About (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774482) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774482
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@H](NC(=O)C2CCCC2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C15H21N3O5/c1-2-9-7-18(15(23)17-12(9)19)8-11(14(21)22)16-13(20)10-5-3-4-6-10/h7,10-11H,2-6,8H2,1H3,(H,16,20)(H,21,22)(H,17,19,23)/t11-/m0/s1
InChIKeyWCJBVINEJUNDBE-NSHDSACASA-N
XLogP-0.14
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774482) is (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is CCc1cn(C[C@H](NC(=O)C2CCCC2)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is WCJBVINEJUNDBE-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O5/c1-2-9-7-18(15(23)17-12(9)19)8-11(14(21)22)16-13(20)10-5-3-4-6-10/h7,10-11H,2-6,8H2,1H3,(H,16,20)(H,21,22)(H,17,19,23)/t11-/m0/s1.
What are the key properties of (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 323.35 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopentanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).