(2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid

C20H34N6O2 — CID 70867288

IUPAC(2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid
SMILESCCCn1ccnc1CN(CCCC[C@H](N)C(=O)O)Cc1nccn1CCC
InChIInChI=1S/C20H34N6O2/c1-3-10-25-13-8-22-18(25)15-24(12-6-5-7-17(21)20(27)28)16-19-23-9-14-26(19)11-4-2/h8-9,13-14,17H,3-7,10-12,15-16,21H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyOJOUCVXYSUXHGP-KRWDZBQOSA-N
MW390.53 g/mol
LogP2.48
Rot. Bonds14

About (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid

(2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid (PubChem CID 70867288) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid
PubChem CID70867288
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name(2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid
SMILESCCCn1ccnc1CN(CCCC[C@H](N)C(=O)O)Cc1nccn1CCC
InChIInChI=1S/C20H34N6O2/c1-3-10-25-13-8-22-18(25)15-24(12-6-5-7-17(21)20(27)28)16-19-23-9-14-26(19)11-4-2/h8-9,13-14,17H,3-7,10-12,15-16,21H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyOJOUCVXYSUXHGP-KRWDZBQOSA-N
XLogP2.48
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
CID 46218953
(2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid
CID 71561780
(2S)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid;technetium
CID 59408651
2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid
CID 102225246
3-amino-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116584036
(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid
CID 91137328
2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid
CID 91253396
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
4-amino-3-methyl-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116612267
2-[(1-propylimidazol-2-yl)methyl]pentanoic acid
CID 83043652
(2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid
CID 155279218
2-[(1-ethylimidazol-2-yl)methyl-propylamino]acetic acid
CID 62737156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid (CID 70867288) is (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid is CCCn1ccnc1CN(CCCC[C@H](N)C(=O)O)Cc1nccn1CCC.
What is the InChIKey of (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid?
The InChIKey is OJOUCVXYSUXHGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-3-10-25-13-8-22-18(25)15-24(12-6-5-7-17(21)20(27)28)16-19-23-9-14-26(19)11-4-2/h8-9,13-14,17H,3-7,10-12,15-16,21H2,1-2H3,(H,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid?
(2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid has a molecular weight of 390.53 g/mol, XLogP of 2.48, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid is sourced from PubChem (CID 70867288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).