(4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide

C20H29N3O5 — CID 25210734

IUPAC(4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H29N3O5/c1-3-4-8-17(11-22(27)13-24)20(26)23-14-28-12-18(23)19(25)21-15(2)16-9-6-5-7-10-16/h5-7,9-10,13,15,17-18,27H,3-4,8,11-12,14H2,1-2H3,(H,21,25)/t15-,17+,18-/m0/s1
InChIKeyNPBVYHMYYPTXME-JQHSSLGASA-N
MW391.47 g/mol
LogP1.70
Rot. Bonds10

About (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide

(4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide (PubChem CID 25210734) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
PubChem CID25210734
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H29N3O5/c1-3-4-8-17(11-22(27)13-24)20(26)23-14-28-12-18(23)19(25)21-15(2)16-9-6-5-7-10-16/h5-7,9-10,13,15,17-18,27H,3-4,8,11-12,14H2,1-2H3,(H,21,25)/t15-,17+,18-/m0/s1
InChIKeyNPBVYHMYYPTXME-JQHSSLGASA-N
XLogP1.70
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide (CID 25210734) is (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide?
The InChIKey is NPBVYHMYYPTXME-JQHSSLGASA-N. The full InChI is InChI=1S/C20H29N3O5/c1-3-4-8-17(11-22(27)13-24)20(26)23-14-28-12-18(23)19(25)21-15(2)16-9-6-5-7-10-16/h5-7,9-10,13,15,17-18,27H,3-4,8,11-12,14H2,1-2H3,(H,21,25)/t15-,17+,18-/m0/s1.
What are the key properties of (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide?
(4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 25210734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).