(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide

C13H29N3O — CID 167615708

IUPAC(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide
SMILESCCCC[C@H](N)C(=O)NCCCCNC(C)C
InChIInChI=1S/C13H29N3O/c1-4-5-8-12(14)13(17)16-10-7-6-9-15-11(2)3/h11-12,15H,4-10,14H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyLSAVGLXJSPNNGV-LBPRGKRZSA-N
MW243.39 g/mol
LogP1.40
Rot. Bonds10

About (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide

(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide (PubChem CID 167615708) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide
PubChem CID167615708
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide
SMILESCCCC[C@H](N)C(=O)NCCCCNC(C)C
InChIInChI=1S/C13H29N3O/c1-4-5-8-12(14)13(17)16-10-7-6-9-15-11(2)3/h11-12,15H,4-10,14H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyLSAVGLXJSPNNGV-LBPRGKRZSA-N
XLogP1.40
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.40
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

2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
(2S)-2-amino-N-butylhexanamide;hydrochloride
CID 86592163
(2S)-2-amino-N-[2-(2-methylpropanoylamino)ethyl]hexanamide
CID 103831039
(2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide
CID 147186215
(2S)-2-amino-N-[4-(dimethylamino)butyl]hexanamide
CID 103831986
(2R)-2-amino-N-butylpentanamide
CID 82668431
(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide
CID 175615257
4-(2-aminohexanoylamino)butanoic acid
CID 61157473
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2-amino-N-(2-hydroxypropyl)hexanamide
CID 103950098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide?
The IUPAC name of (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide (CID 167615708) is (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide is CCCC[C@H](N)C(=O)NCCCCNC(C)C.
What is the InChIKey of (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide?
The InChIKey is LSAVGLXJSPNNGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H29N3O/c1-4-5-8-12(14)13(17)16-10-7-6-9-15-11(2)3/h11-12,15H,4-10,14H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide?
(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide has a molecular weight of 243.39 g/mol, XLogP of 1.40, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide is sourced from PubChem (CID 167615708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).