(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C23H25N3O7 — CID 15922375

IUPAC(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2OC(=O)N[C@H]2Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H25N3O7/c1-26(2)23(31)32-16-10-8-15(9-11-16)13-18(21(28)29)24-20(27)19-17(25-22(30)33-19)12-14-6-4-3-5-7-14/h3-11,17-19H,12-13H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t17-,18-,19+/m0/s1
InChIKeyHQORWEACBOOCNR-GBESFXJTSA-N
MW455.47 g/mol
LogP1.58
Rot. Bonds8

About (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 15922375) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID15922375
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2OC(=O)N[C@H]2Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H25N3O7/c1-26(2)23(31)32-16-10-8-15(9-11-16)13-18(21(28)29)24-20(27)19-17(25-22(30)33-19)12-14-6-4-3-5-7-14/h3-11,17-19H,12-13H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t17-,18-,19+/m0/s1
InChIKeyHQORWEACBOOCNR-GBESFXJTSA-N
XLogP1.58
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
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CID 142014823
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid
CID 70080019
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901118
(2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21025253
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CID 143171024
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2R)-2-[(3-methyloxolane-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104901954
3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888866
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid
CID 10160058

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 15922375) is (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2OC(=O)N[C@H]2Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is HQORWEACBOOCNR-GBESFXJTSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-26(2)23(31)32-16-10-8-15(9-11-16)13-18(21(28)29)24-20(27)19-17(25-22(30)33-19)12-14-6-4-3-5-7-14/h3-11,17-19H,12-13H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t17-,18-,19+/m0/s1.
What are the key properties of (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 455.47 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 15922375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).