(2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid

C15H19NO4 — CID 125120952

IUPAC(2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)[C@H]1CCOC1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-16(14(17)12-7-8-20-10-12)13(15(18)19)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyRZPHFKFLEGLTOZ-STQMWFEESA-N
MW277.32 g/mol
LogP1.18
Rot. Bonds5

About (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 125120952) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID125120952
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)[C@H]1CCOC1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-16(14(17)12-7-8-20-10-12)13(15(18)19)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyRZPHFKFLEGLTOZ-STQMWFEESA-N
XLogP1.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
CID 175818563
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(3R)-N-benzyl-N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]oxolane-3-carboxamide
CID 52849838
2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid
CID 63558168
(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid
CID 67532102
N-benzyl-N-propan-2-yloxane-3-carboxamide
CID 110855554
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
methyl (2S)-2-(N-[(3S)-oxolane-3-carbonyl]anilino)butanoate
CID 129379975
oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate
CID 123348685
3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907362
(3R)-N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]oxolane-3-carboxamide
CID 97244220
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid (CID 125120952) is (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid is CN(C(=O)[C@H]1CCOC1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is RZPHFKFLEGLTOZ-STQMWFEESA-N. The full InChI is InChI=1S/C15H19NO4/c1-16(14(17)12-7-8-20-10-12)13(15(18)19)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 125120952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).