(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide

C16H33N3O4 — CID 90682631

IUPAC(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide
SMILESCCCCCNC(=O)CNCCCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C16H33N3O4/c1-4-5-6-9-18-13(21)11-17-8-7-10-19-15(23)14(22)16(2,3)12-20/h14,17,20,22H,4-12H2,1-3H3,(H,18,21)(H,19,23)/t14-/m0/s1
InChIKeyZZLLHPHOPJDBFF-AWEZNQCLSA-N
MW331.46 g/mol
LogP-0.23
Rot. Bonds13

About (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide

(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide (PubChem CID 90682631) has the molecular formula C16H33N3O4 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide
PubChem CID90682631
Molecular FormulaC16H33N3O4
Molecular Weight331.46 g/mol
Exact Mass331.25
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide
SMILESCCCCCNC(=O)CNCCCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C16H33N3O4/c1-4-5-6-9-18-13(21)11-17-8-7-10-19-15(23)14(22)16(2,3)12-20/h14,17,20,22H,4-12H2,1-3H3,(H,18,21)(H,19,23)/t14-/m0/s1
InChIKeyZZLLHPHOPJDBFF-AWEZNQCLSA-N
XLogP-0.23
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pentyl-2-(pentylamino)acetamide
CID 109005932
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
2,3,4-trihydroxy-3-methyl-N-tetradecylbutanamide
CID 19829240
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
N-ethyl-2-(pentylamino)acetamide
CID 28569032
2-(3-methylbutylamino)-N-pentylacetamide
CID 109005799
N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 142091533
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane
CID 87265025
tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate
CID 25170540
(2R)-N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 90682464
N-butyl-2-(2,2-dimethylpropylamino)acetamide
CID 61485526
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 129185008

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide (CID 90682631) is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide is CCCCCNC(=O)CNCCCNC(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide?
The InChIKey is ZZLLHPHOPJDBFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H33N3O4/c1-4-5-6-9-18-13(21)11-17-8-7-10-19-15(23)14(22)16(2,3)12-20/h14,17,20,22H,4-12H2,1-3H3,(H,18,21)(H,19,23)/t14-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide?
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide has a molecular weight of 331.46 g/mol, XLogP of -0.23, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[[2-oxo-2-(pentylamino)ethyl]amino]propyl]butanamide is sourced from PubChem (CID 90682631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).