N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide

C18H28N2O4 — CID 141112112

IUPACN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide
SMILESCCCOCCCCc1ccccc1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C18H28N2O4/c1-3-11-24-12-7-6-9-14-8-4-5-10-15(14)18(23)20-16(13(2)21)17(19)22/h4-5,8,10,13,16,21H,3,6-7,9,11-12H2,1-2H3,(H2,19,22)(H,20,23)/t13-,16+/m1/s1
InChIKeyIQCNNEMEZAYXKR-CJNGLKHVSA-N
MW336.43 g/mol
LogP1.40
Rot. Bonds11

About N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide (PubChem CID 141112112) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide
PubChem CID141112112
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide
SMILESCCCOCCCCc1ccccc1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C18H28N2O4/c1-3-11-24-12-7-6-9-14-8-4-5-10-15(14)18(23)20-16(13(2)21)17(19)22/h4-5,8,10,13,16,21H,3,6-7,9,11-12H2,1-2H3,(H2,19,22)(H,20,23)/t13-,16+/m1/s1
InChIKeyIQCNNEMEZAYXKR-CJNGLKHVSA-N
XLogP1.40
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[2-(propan-2-ylcarbamoyl)phenyl]acetate
CID 57116384
(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708966
2-(7-methyloctoxy)ethyl 2-butylbenzoate
CID 140608631
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
2-hexoxyethyl 2-propylbenzoate
CID 140608686
2-octylbenzamide
CID 11148995
2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide
CID 170337755
2-propylbenzohydrazide
CID 140653675
2-butylbenzamide
CID 15468173
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89123469

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide?
The IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide (CID 141112112) is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide?
The canonical SMILES for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide is CCCOCCCCc1ccccc1C(=O)N[C@H](C(N)=O)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide?
The InChIKey is IQCNNEMEZAYXKR-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-3-11-24-12-7-6-9-14-8-4-5-10-15(14)18(23)20-16(13(2)21)17(19)22/h4-5,8,10,13,16,21H,3,6-7,9,11-12H2,1-2H3,(H2,19,22)(H,20,23)/t13-,16+/m1/s1.
What are the key properties of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide?
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide has a molecular weight of 336.43 g/mol, XLogP of 1.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-(4-propoxybutyl)benzamide is sourced from PubChem (CID 141112112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).