2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid

C9H17ClN4O4 — CID 10423813

IUPAC2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)N(CCCl)N=O)C(=O)O
InChIInChI=1S/C9H17ClN4O4/c10-4-6-14(13-18)9(17)12-5-2-1-3-7(11)8(15)16/h7H,1-6,11H2,(H,12,17)(H,15,16)
InChIKeyDCEFQPAYXOBNGC-UHFFFAOYSA-N
MW280.71 g/mol
LogP0.50
Rot. Bonds9

About 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid

2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid (PubChem CID 10423813) has the molecular formula C9H17ClN4O4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
PubChem CID10423813
Molecular FormulaC9H17ClN4O4
Molecular Weight280.71 g/mol
Exact Mass280.09
IUPAC Name2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)N(CCCl)N=O)C(=O)O
InChIInChI=1S/C9H17ClN4O4/c10-4-6-14(13-18)9(17)12-5-2-1-3-7(11)8(15)16/h7H,1-6,11H2,(H,12,17)(H,15,16)
InChIKeyDCEFQPAYXOBNGC-UHFFFAOYSA-N
XLogP0.50
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
(2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid
CID 88676174
2-amino-6-chlorohexanoic acid
CID 14059993
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
CID 3052551
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid
CID 134355075

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid (CID 10423813) is 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid is NC(CCCCNC(=O)N(CCCl)N=O)C(=O)O.
What is the InChIKey of 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid?
The InChIKey is DCEFQPAYXOBNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN4O4/c10-4-6-14(13-18)9(17)12-5-2-1-3-7(11)8(15)16/h7H,1-6,11H2,(H,12,17)(H,15,16).
What are the key properties of 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid?
2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid has a molecular weight of 280.71 g/mol, XLogP of 0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 10423813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).