(2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid

C16H20N2O5 — CID 125120217

IUPAC(2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ccc(NC(=O)[C@]2(C)CCCO2)cc1)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-10(14(20)21)17-13(19)11-4-6-12(7-5-11)18-15(22)16(2)8-3-9-23-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)/t10-,16+/m1/s1
InChIKeyAHJUADACDCJPEI-HWPZZCPQSA-N
MW320.35 g/mol
LogP1.40
Rot. Bonds5

About (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid

(2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid (PubChem CID 125120217) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid
PubChem CID125120217
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ccc(NC(=O)[C@]2(C)CCCO2)cc1)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-10(14(20)21)17-13(19)11-4-6-12(7-5-11)18-15(22)16(2)8-3-9-23-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)/t10-,16+/m1/s1
InChIKeyAHJUADACDCJPEI-HWPZZCPQSA-N
XLogP1.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(1-phenoxycyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
CID 122109184
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
N-(3,5-dichloro-4-hydroxyphenyl)-2-methyloxolane-2-carboxamide
CID 82884665
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195
(2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide
CID 99718443
(2S)-2-[[4-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]amino]propanoic acid
CID 129468626
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyloxolane-2-carboxamide
CID 104780599
2-[(4-cyclopentylbenzoyl)amino]propanoic acid
CID 110466073
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
(2S)-N-[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-methyloxolane-2-carboxamide
CID 51498983

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid (CID 125120217) is (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid is C[C@@H](NC(=O)c1ccc(NC(=O)[C@]2(C)CCCO2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is AHJUADACDCJPEI-HWPZZCPQSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(14(20)21)17-13(19)11-4-6-12(7-5-11)18-15(22)16(2)8-3-9-23-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)/t10-,16+/m1/s1.
What are the key properties of (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid?
(2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[(2S)-2-methyloxolane-2-carbonyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 125120217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).