2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid

C19H36N2O4 — CID 101117017

IUPAC2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
SMILESCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C19H36N2O4/c1-4-5-6-7-8-9-10-11-12-17(22)21-16(13-15(2)3)19(25)20-14-18(23)24/h15-16H,4-14H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyRHPJFZBPUGORQN-INIZCTEOSA-N
MW356.51 g/mol
LogP3.25
Rot. Bonds15

About 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid

2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid (PubChem CID 101117017) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
PubChem CID101117017
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Name2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
SMILESCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C19H36N2O4/c1-4-5-6-7-8-9-10-11-12-17(22)21-16(13-15(2)3)19(25)20-14-18(23)24/h15-16H,4-14H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyRHPJFZBPUGORQN-INIZCTEOSA-N
XLogP3.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.25
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

N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid
CID 89183168
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
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
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
CID 11168170

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid (CID 101117017) is 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid is CCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid?
The InChIKey is RHPJFZBPUGORQN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H36N2O4/c1-4-5-6-7-8-9-10-11-12-17(22)21-16(13-15(2)3)19(25)20-14-18(23)24/h15-16H,4-14H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid?
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid has a molecular weight of 356.51 g/mol, XLogP of 3.25, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 101117017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).