(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid

C15H30N2O3 — CID 134175354

IUPAC(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NCCCC[C@H](NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C15H30N2O3/c1-11(2)16-9-7-6-8-12(14(19)20)17-13(18)10-15(3,4)5/h11-12,16H,6-10H2,1-5H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyDWZQNWIQAPFYQE-LBPRGKRZSA-N
MW286.42 g/mol
LogP2.16
Rot. Bonds9

About (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid

(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid (PubChem CID 134175354) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid
PubChem CID134175354
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NCCCC[C@H](NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C15H30N2O3/c1-11(2)16-9-7-6-8-12(14(19)20)17-13(18)10-15(3,4)5/h11-12,16H,6-10H2,1-5H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyDWZQNWIQAPFYQE-LBPRGKRZSA-N
XLogP2.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.16
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-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
2-(3,3-dimethylbutanoylamino)pentanoic acid
CID 43631047
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
CID 61160968
(2R)-2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
CID 107565030
2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
CID 61160086
2-(methylamino)-5-(propan-2-ylamino)pentanoic acid
CID 168758875
(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid
CID 87077809
(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid
CID 134167243
3-hydroxy-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61157375
tetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
CID 158723521
2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid (CID 134175354) is (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid is CC(C)NCCCC[C@H](NC(=O)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid?
The InChIKey is DWZQNWIQAPFYQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-11(2)16-9-7-6-8-12(14(19)20)17-13(18)10-15(3,4)5/h11-12,16H,6-10H2,1-5H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid?
(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 134175354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).