(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide

C16H32N2O4 — CID 54580512

IUPAC(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide
SMILESCCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CCC
InChIInChI=1S/C16H32N2O4/c1-4-6-7-10-17-13(20)8-11-18-15(22)14(21)16(3,12-19)9-5-2/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22)/t14-,16+/m0/s1
InChIKeyLMDUVFXNSFJJFM-GOEBONIOSA-N
MW316.44 g/mol
LogP0.96
Rot. Bonds12

About (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide

(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide (PubChem CID 54580512) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide
PubChem CID54580512
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Name(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide
SMILESCCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CCC
InChIInChI=1S/C16H32N2O4/c1-4-6-7-10-17-13(20)8-11-18-15(22)14(21)16(3,12-19)9-5-2/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22)/t14-,16+/m0/s1
InChIKeyLMDUVFXNSFJJFM-GOEBONIOSA-N
XLogP0.96
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide?
The IUPAC name of (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide (CID 54580512) is (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide.
What is the SMILES notation for (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide?
The canonical SMILES for (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide is CCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CCC.
What is the InChIKey of (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide?
The InChIKey is LMDUVFXNSFJJFM-GOEBONIOSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-4-6-7-10-17-13(20)8-11-18-15(22)14(21)16(3,12-19)9-5-2/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22)/t14-,16+/m0/s1.
What are the key properties of (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide?
(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide has a molecular weight of 316.44 g/mol, XLogP of 0.96, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3-methyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide is sourced from PubChem (CID 54580512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).