5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid

C14H28N2O3 — CID 103870685

IUPAC5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid
SMILESCC(C)C[C@H](CN)CC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-10(2)7-12(9-15)8-13(17)16-6-4-5-11(3)14(18)19/h10-12H,4-9,15H2,1-3H3,(H,16,17)(H,18,19)/t11?,12-/m0/s1
InChIKeyHPGRNVOREWEQTP-KIYNQFGBSA-N
MW272.39 g/mol
LogP1.61
Rot. Bonds10

About 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid

5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid (PubChem CID 103870685) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid
PubChem CID103870685
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid
SMILESCC(C)C[C@H](CN)CC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-10(2)7-12(9-15)8-13(17)16-6-4-5-11(3)14(18)19/h10-12H,4-9,15H2,1-3H3,(H,16,17)(H,18,19)/t11?,12-/m0/s1
InChIKeyHPGRNVOREWEQTP-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-N-(6-hydroxyhexyl)-5-methylhexanamide
CID 107842492
(3S)-3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]-5-methylhexanamide
CID 83110554
3-(aminomethyl)-N-[3-(2-hydroxyethoxy)propyl]-5-methylhexanamide
CID 106310633
(3S)-3-(aminomethyl)-N-(3-cyclopentylpropyl)-5-methylhexanamide
CID 106011625
(3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide
CID 104861311
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152937
(3S)-3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152919
3-(aminomethyl)-N-(7-methyloctyl)pentanamide
CID 81086572
5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid
CID 115867289
5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid
CID 104685698
(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide
CID 113495819

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid (CID 103870685) is 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid is CC(C)C[C@H](CN)CC(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid?
The InChIKey is HPGRNVOREWEQTP-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-10(2)7-12(9-15)8-13(17)16-6-4-5-11(3)14(18)19/h10-12H,4-9,15H2,1-3H3,(H,16,17)(H,18,19)/t11?,12-/m0/s1.
What are the key properties of 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid?
5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic 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 5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 103870685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).