(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide

C15H29N3O3 — CID 167209881

IUPAC(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide
SMILESCCC(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C15H29N3O3/c1-4-13(19)17-9-7-5-6-8-14(20)18-12(15(16)21)10-11(2)3/h11-12H,4-10H2,1-3H3,(H2,16,21)(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyHNEPNFVFYQGRJY-LBPRGKRZSA-N
MW299.42 g/mol
LogP1.09
Rot. Bonds11

About (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide

(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide (PubChem CID 167209881) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide
PubChem CID167209881
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide
SMILESCCC(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C15H29N3O3/c1-4-13(19)17-9-7-5-6-8-14(20)18-12(15(16)21)10-11(2)3/h11-12H,4-10H2,1-3H3,(H2,16,21)(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyHNEPNFVFYQGRJY-LBPRGKRZSA-N
XLogP1.09
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.09
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-(6-aminohexanoylamino)-4-methylpentanamide
CID 89070507
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
11-(propanoylamino)undecanamide
CID 89244012
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
CID 88635058
methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
CID 11168170
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
CID 145289155
6-(propanoylamino)-2-[[2-(propanoylamino)acetyl]amino]hexanamide
CID 59492094

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide (CID 167209881) is (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide is CCC(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide?
The InChIKey is HNEPNFVFYQGRJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-4-13(19)17-9-7-5-6-8-14(20)18-12(15(16)21)10-11(2)3/h11-12H,4-10H2,1-3H3,(H2,16,21)(H,17,19)(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide?
(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide has a molecular weight of 299.42 g/mol, XLogP of 1.09, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide is sourced from PubChem (CID 167209881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).