methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate

C10H21N3O3 — CID 56990852

IUPACmethyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)N(C)C
InChIInChI=1S/C10H21N3O3/c1-13(2)10(15)12-8(9(14)16-3)6-4-5-7-11/h8H,4-7,11H2,1-3H3,(H,12,15)/t8-/m0/s1
InChIKeyWFRHIOCLCUVSJO-QMMMGPOBSA-N
MW231.30 g/mol
LogP-0.07
Rot. Bonds6

About methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate

methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate (PubChem CID 56990852) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate
PubChem CID56990852
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Namemethyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)N(C)C
InChIInChI=1S/C10H21N3O3/c1-13(2)10(15)12-8(9(14)16-3)6-4-5-7-11/h8H,4-7,11H2,1-3H3,(H,12,15)/t8-/m0/s1
InChIKeyWFRHIOCLCUVSJO-QMMMGPOBSA-N
XLogP-0.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-amino-2-(but-2-enoylamino)hexanoate
CID 175299025
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
amino 2-acetamido-6-aminohexanoate
CID 89268103
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
3-(4-aminobutan-2-yl)-1,1-dimethylurea
CID 79154286
[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid
CID 57143995

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate (CID 56990852) is methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate is COC(=O)[C@H](CCCCN)NC(=O)N(C)C.
What is the InChIKey of methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate?
The InChIKey is WFRHIOCLCUVSJO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-13(2)10(15)12-8(9(14)16-3)6-4-5-7-11/h8H,4-7,11H2,1-3H3,(H,12,15)/t8-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate?
methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate has a molecular weight of 231.30 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate is sourced from PubChem (CID 56990852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).