(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid

C15H30N2O4 — CID 82941576

IUPAC(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid
SMILESCCCOCCCNC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C15H30N2O4/c1-4-7-21-8-5-6-16-15(20)17-11-13(9-12(2)3)10-14(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyFAAAVTOFRRBMHE-ZDUSSCGKSA-N
MW302.42 g/mol
LogP2.24
Rot. Bonds12

About (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid

(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid (PubChem CID 82941576) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid
PubChem CID82941576
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Name(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid
SMILESCCCOCCCNC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C15H30N2O4/c1-4-7-21-8-5-6-16-15(20)17-11-13(9-12(2)3)10-14(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyFAAAVTOFRRBMHE-ZDUSSCGKSA-N
XLogP2.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943732
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
(2R)-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
CID 106340770
2-[[2-(3-propoxypropylcarbamoylamino)acetyl]amino]acetic acid
CID 82943515
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
CID 103463142
(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 104764025
(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
CID 82944278
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid (CID 82941576) is (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid is CCCOCCCNC(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid?
The InChIKey is FAAAVTOFRRBMHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-4-7-21-8-5-6-16-15(20)17-11-13(9-12(2)3)10-14(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid?
(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid has a molecular weight of 302.42 g/mol, XLogP of 2.24, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid is sourced from PubChem (CID 82941576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).