(2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide

C23H48N2O2 — CID 10134648

IUPAC(2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C23H48N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(4)25-23(27)22(24)19(2)3/h19-22,26H,5-18,24H2,1-4H3,(H,25,27)/t20-,21+,22-/m0/s1
InChIKeyXKAJIOOVWVWTLF-BDTNDASRSA-N
MW384.65 g/mol
LogP5.32
Rot. Bonds18

About (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide (PubChem CID 10134648) has the molecular formula C23H48N2O2 and a molecular weight of 384.65 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide
PubChem CID10134648
Molecular FormulaC23H48N2O2
Molecular Weight384.65 g/mol
Exact Mass384.37
IUPAC Name(2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C23H48N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(4)25-23(27)22(24)19(2)3/h19-22,26H,5-18,24H2,1-4H3,(H,25,27)/t20-,21+,22-/m0/s1
InChIKeyXKAJIOOVWVWTLF-BDTNDASRSA-N
XLogP5.32
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide (CID 10134648) is (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide?
The InChIKey is XKAJIOOVWVWTLF-BDTNDASRSA-N. The full InChI is InChI=1S/C23H48N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(4)25-23(27)22(24)19(2)3/h19-22,26H,5-18,24H2,1-4H3,(H,25,27)/t20-,21+,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide has a molecular weight of 384.65 g/mol, XLogP of 5.32, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R)-3-hydroxyoctadecan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10134648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).