(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid

C14H28N2O3 — CID 82688879

IUPAC(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CCC(C)CN)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-10(2)6-12(7-14(18)19)9-16-13(17)5-4-11(3)8-15/h10-12H,4-9,15H2,1-3H3,(H,16,17)(H,18,19)/t11?,12-/m0/s1
InChIKeyPUORPXKELMGJIP-KIYNQFGBSA-N
MW272.39 g/mol
LogP1.61
Rot. Bonds10

About (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 82688879) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID82688879
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CCC(C)CN)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-10(2)6-12(7-14(18)19)9-16-13(17)5-4-11(3)8-15/h10-12H,4-9,15H2,1-3H3,(H,16,17)(H,18,19)/t11?,12-/m0/s1
InChIKeyPUORPXKELMGJIP-KIYNQFGBSA-N
XLogP1.61
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(6-amino-4-methylhexanoyl)amino]methyl]-5-methylhexanoic acid
CID 65493717
3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid
CID 87608644
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
5-amino-N-(2,3-dimethylbutyl)-4-methylpentanamide
CID 82688279
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid (CID 82688879) is (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)CCC(C)CN)CC(=O)O.
What is the InChIKey of (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is PUORPXKELMGJIP-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-10(2)6-12(7-14(18)19)9-16-13(17)5-4-11(3)8-15/h10-12H,4-9,15H2,1-3H3,(H,16,17)(H,18,19)/t11?,12-/m0/s1.
What are the key properties of (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 82688879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).