(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid

C16H22N2O4 — CID 101482349

IUPAC(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
SMILESC[C@H]1OC(C)(C)N(C(=O)[C@@H](N)Cc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10-13(15(20)21)18(16(2,3)22-10)14(19)12(17)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9,17H2,1-3H3,(H,20,21)/t10-,12+,13+/m1/s1
InChIKeySBXCDOMCFWHQPW-WXHSDQCUSA-N
MW306.36 g/mol
LogP0.99
Rot. Bonds4

About (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 101482349) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID101482349
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
SMILESC[C@H]1OC(C)(C)N(C(=O)[C@@H](N)Cc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10-13(15(20)21)18(16(2,3)22-10)14(19)12(17)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9,17H2,1-3H3,(H,20,21)/t10-,12+,13+/m1/s1
InChIKeySBXCDOMCFWHQPW-WXHSDQCUSA-N
XLogP0.99
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid with MolForge

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Related Compounds

methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate
CID 101482343
(2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 163468964
(2S)-2-amino-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-1-one
CID 61148531
(5R)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 154573826
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid (CID 101482349) is (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid is C[C@H]1OC(C)(C)N(C(=O)[C@@H](N)Cc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is SBXCDOMCFWHQPW-WXHSDQCUSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-13(15(20)21)18(16(2,3)22-10)14(19)12(17)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9,17H2,1-3H3,(H,20,21)/t10-,12+,13+/m1/s1.
What are the key properties of (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 101482349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).