(2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid

C18H34N2O4 — CID 170291984

IUPAC(2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid
SMILESCCCC[C@H]1[C@@H](CCC)[C@H]1COC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C18H34N2O4/c1-3-5-9-14-13(8-4-2)15(14)12-24-18(23)20-11-7-6-10-16(19)17(21)22/h13-16H,3-12,19H2,1-2H3,(H,20,23)(H,21,22)/t13-,14+,15-,16+/m1/s1
InChIKeyXZMMFDWCPJIYCH-QXSJWSMHSA-N
MW342.48 g/mol
LogP3.15
Rot. Bonds13

About (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid

(2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid (PubChem CID 170291984) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid
PubChem CID170291984
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Name(2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid
SMILESCCCC[C@H]1[C@@H](CCC)[C@H]1COC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C18H34N2O4/c1-3-5-9-14-13(8-4-2)15(14)12-24-18(23)20-11-7-6-10-16(19)17(21)22/h13-16H,3-12,19H2,1-2H3,(H,20,23)(H,21,22)/t13-,14+,15-,16+/m1/s1
InChIKeyXZMMFDWCPJIYCH-QXSJWSMHSA-N
XLogP3.15
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]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

(2S)-2-amino-6-(butoxycarbonylamino)hexanoic acid
CID 87110620
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
2-amino-6-(2-trimethylsilylethoxycarbonylamino)hexanoic acid
CID 87631740
(2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid
CID 137464720
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
2-amino-6-(2-propylpentanoylamino)hexanoic acid
CID 164728968
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
(2S)-2-amino-6-(cyclopropyloxycarbonylamino)hexanoic acid
CID 90090745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid (CID 170291984) is (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid is CCCC[C@H]1[C@@H](CCC)[C@H]1COC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid?
The InChIKey is XZMMFDWCPJIYCH-QXSJWSMHSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-3-5-9-14-13(8-4-2)15(14)12-24-18(23)20-11-7-6-10-16(19)17(21)22/h13-16H,3-12,19H2,1-2H3,(H,20,23)(H,21,22)/t13-,14+,15-,16+/m1/s1.
What are the key properties of (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid?
(2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid has a molecular weight of 342.48 g/mol, XLogP of 3.15, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 170291984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).