2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride

C12H24ClN5O3 — CID 171324498

IUPAC2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride
SMILESCC1(CCCNC(=O)NCCCCC(N)C(=O)O)N=N1.Cl
InChIInChI=1S/C12H23N5O3.ClH/c1-12(16-17-12)6-4-8-15-11(20)14-7-3-2-5-9(13)10(18)19;/h9H,2-8,13H2,1H3,(H,18,19)(H2,14,15,20);1H
InChIKeySMAFSXMDCAPICY-UHFFFAOYSA-N
MW321.81 g/mol
LogP1.25
Rot. Bonds10

About 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride

2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride (PubChem CID 171324498) has the molecular formula C12H24ClN5O3 and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride
PubChem CID171324498
Molecular FormulaC12H24ClN5O3
Molecular Weight321.81 g/mol
Exact Mass321.16
IUPAC Name2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride
SMILESCC1(CCCNC(=O)NCCCCC(N)C(=O)O)N=N1.Cl
InChIInChI=1S/C12H23N5O3.ClH/c1-12(16-17-12)6-4-8-15-11(20)14-7-3-2-5-9(13)10(18)19;/h9H,2-8,13H2,1H3,(H,18,19)(H2,14,15,20);1H
InChIKeySMAFSXMDCAPICY-UHFFFAOYSA-N
XLogP1.25
TPSA129.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
(2S)-2-amino-4-(3-methyldiazirin-3-yl)butanoic acid
CID 130320680
2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid
CID 134355075
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
CID 167312289
methyl (2S)-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122546041
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid
CID 175605843
actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 172932438
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride?
The IUPAC name of 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride (CID 171324498) is 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride?
The canonical SMILES for 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride is CC1(CCCNC(=O)NCCCCC(N)C(=O)O)N=N1.Cl.
What is the InChIKey of 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride?
The InChIKey is SMAFSXMDCAPICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3.ClH/c1-12(16-17-12)6-4-8-15-11(20)14-7-3-2-5-9(13)10(18)19;/h9H,2-8,13H2,1H3,(H,18,19)(H2,14,15,20);1H.
What are the key properties of 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride?
2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 1.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride is sourced from PubChem (CID 171324498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).