(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid

C15H18ClNO4 — CID 119238677

IUPAC(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1(c2ccccc2Cl)CCOCC1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-10(13(18)19)17-14(20)15(6-8-21-9-7-15)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyNRXOJFGGTSBSKP-JTQLQIEISA-N
MW311.76 g/mol
LogP1.98
Rot. Bonds4

About (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid

(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid (PubChem CID 119238677) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid
PubChem CID119238677
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1(c2ccccc2Cl)CCOCC1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-10(13(18)19)17-14(20)15(6-8-21-9-7-15)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyNRXOJFGGTSBSKP-JTQLQIEISA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-methylpropyl)-4-(2-chlorophenyl)oxane-4-carboxamide
CID 119628865
N-(2-amino-1-cyclopropylethyl)-4-(2-chlorophenyl)oxane-4-carboxamide
CID 119615938
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
4-(2-chlorophenyl)-N-(4-propan-2-yloxynaphthalen-1-yl)oxane-4-carboxamide
CID 100749545
2-[(1-phenylcyclobutanecarbonyl)amino]propanoic acid
CID 43355416
(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]propanoic acid
CID 54432657
4-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119240489
5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119255383
4-(2-chlorophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxane-4-carboxamide
CID 86968785
2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242729
4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100685136
4-(2-chlorophenyl)-N-[(2S)-oxan-2-yl]oxyoxane-4-carboxamide
CID 95322508

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid (CID 119238677) is (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid is C[C@H](NC(=O)C1(c2ccccc2Cl)CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid?
The InChIKey is NRXOJFGGTSBSKP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-10(13(18)19)17-14(20)15(6-8-21-9-7-15)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3,(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid?
(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid has a molecular weight of 311.76 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119238677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).