(2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide

C19H32N2O2 — CID 45255821

IUPAC(2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide
SMILESCCCCCCCCc1cccc(CNC(=O)[C@@H](N)[C@H](C)O)c1
InChIInChI=1S/C19H32N2O2/c1-3-4-5-6-7-8-10-16-11-9-12-17(13-16)14-21-19(23)18(20)15(2)22/h9,11-13,15,18,22H,3-8,10,14,20H2,1-2H3,(H,21,23)/t15-,18-/m0/s1
InChIKeyNCWBPNIRDDKTMI-YJBOKZPZSA-N
MW320.48 g/mol
LogP2.91
Rot. Bonds11

About (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide

(2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide (PubChem CID 45255821) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide
PubChem CID45255821
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name(2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide
SMILESCCCCCCCCc1cccc(CNC(=O)[C@@H](N)[C@H](C)O)c1
InChIInChI=1S/C19H32N2O2/c1-3-4-5-6-7-8-10-16-11-9-12-17(13-16)14-21-19(23)18(20)15(2)22/h9,11-13,15,18,22H,3-8,10,14,20H2,1-2H3,(H,21,23)/t15-,18-/m0/s1
InChIKeyNCWBPNIRDDKTMI-YJBOKZPZSA-N
XLogP2.91
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(3-propylphenyl)methyl]heptanamide
CID 118439878
(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 70668692
(2S,3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 45483299
2-amino-3-hydroxy-N-octylbutanamide
CID 90110768
1,3-di(tetradecyl)benzene
CID 91053224
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide
CID 143004513
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119842529
2-amino-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 43515242
(2S)-2-amino-N-[(3-bromophenyl)methyl]hexanamide
CID 103831227
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide?
The IUPAC name of (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide (CID 45255821) is (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide?
The canonical SMILES for (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide is CCCCCCCCc1cccc(CNC(=O)[C@@H](N)[C@H](C)O)c1.
What is the InChIKey of (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide?
The InChIKey is NCWBPNIRDDKTMI-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-3-4-5-6-7-8-10-16-11-9-12-17(13-16)14-21-19(23)18(20)15(2)22/h9,11-13,15,18,22H,3-8,10,14,20H2,1-2H3,(H,21,23)/t15-,18-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide?
(2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide has a molecular weight of 320.48 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide is sourced from PubChem (CID 45255821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).