(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

C18H17N3O4 — CID 170587434

IUPAC(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](N)C(=O)O)cccc23)c1=O
InChIInChI=1S/C18H17N3O4/c1-20-9-8-16(22)21(18(20)25)15-7-3-5-12-11(4-2-6-13(12)15)10-14(19)17(23)24/h2-9,14H,10,19H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyAGQAUBKNQHNGNP-AWEZNQCLSA-N
MW339.35 g/mol
LogP0.64
Rot. Bonds4

About (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (PubChem CID 170587434) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
PubChem CID170587434
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](N)C(=O)O)cccc23)c1=O
InChIInChI=1S/C18H17N3O4/c1-20-9-8-16(22)21(18(20)25)15-7-3-5-12-11(4-2-6-13(12)15)10-14(19)17(23)24/h2-9,14H,10,19H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyAGQAUBKNQHNGNP-AWEZNQCLSA-N
XLogP0.64
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid
CID 170588636
(2S)-2-[[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
CID 170587486
(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid
CID 142768633
(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[4-methyl-1-[(3R,4S)-3-(trifluoromethyl)oxan-4-yl]piperidine-4-carbonyl]amino]propanoic acid
CID 170588575
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[3-methyl-2,6-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]naphthalen-1-yl]propanoic acid
CID 170588500
2-amino-3-(7-methoxy-1-methylindol-3-yl)propanoic acid;ethane
CID 142339146
2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
CID 122499531
2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117443967
(2R)-2-amino-3-(2-boronophenyl)propanoic acid
CID 131503499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (CID 170587434) is (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](N)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The InChIKey is AGQAUBKNQHNGNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-20-9-8-16(22)21(18(20)25)15-7-3-5-12-11(4-2-6-13(12)15)10-14(19)17(23)24/h2-9,14H,10,19H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid has a molecular weight of 339.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).