ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate

C17H25NO5 — CID 95635789

IUPACethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
SMILESCCCCOc1ccc(C(=O)N[C@@H](C(=O)OCC)[C@@H](C)O)cc1
InChIInChI=1S/C17H25NO5/c1-4-6-11-23-14-9-7-13(8-10-14)16(20)18-15(12(3)19)17(21)22-5-2/h7-10,12,15,19H,4-6,11H2,1-3H3,(H,18,20)/t12-,15-/m1/s1
InChIKeyLGJBCDLRCVPJTK-IUODEOHRSA-N
MW323.39 g/mol
LogP1.91
Rot. Bonds9

About ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate

ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate (PubChem CID 95635789) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
PubChem CID95635789
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nameethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
SMILESCCCCOc1ccc(C(=O)N[C@@H](C(=O)OCC)[C@@H](C)O)cc1
InChIInChI=1S/C17H25NO5/c1-4-6-11-23-14-9-7-13(8-10-14)16(20)18-15(12(3)19)17(21)22-5-2/h7-10,12,15,19H,4-6,11H2,1-3H3,(H,18,20)/t12-,15-/m1/s1
InChIKeyLGJBCDLRCVPJTK-IUODEOHRSA-N
XLogP1.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
CID 134179064
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate
CID 70890771
4-pentoxybenzohydrazide
CID 2727702
N'-(4-butoxybenzoyl)-4-ethoxybenzohydrazide
CID 7979581
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
4-butoxy-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103750873
4-(4-butoxyphenyl)-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
CID 4274925
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate?
The IUPAC name of ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate (CID 95635789) is ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate?
The canonical SMILES for ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate is CCCCOc1ccc(C(=O)N[C@@H](C(=O)OCC)[C@@H](C)O)cc1.
What is the InChIKey of ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate?
The InChIKey is LGJBCDLRCVPJTK-IUODEOHRSA-N. The full InChI is InChI=1S/C17H25NO5/c1-4-6-11-23-14-9-7-13(8-10-14)16(20)18-15(12(3)19)17(21)22-5-2/h7-10,12,15,19H,4-6,11H2,1-3H3,(H,18,20)/t12-,15-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate?
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate has a molecular weight of 323.39 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 95635789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).