carbamic acid;(2S)-2,6-diaminohexanoic acid

C7H17N3O4 — CID 87706019

IUPACcarbamic acid;(2S)-2,6-diaminohexanoic acid
SMILESNC(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.CH3NO2/c7-4-2-1-3-5(8)6(9)10;2-1(3)4/h5H,1-4,7-8H2,(H,9,10);2H2,(H,3,4)/t5-;/m0./s1
InChIKeyXFQCPHGOMQULNH-JEDNCBNOSA-N
MW207.23 g/mol
LogP-0.85
Rot. Bonds5

About carbamic acid;(2S)-2,6-diaminohexanoic acid

carbamic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 87706019) has the molecular formula C7H17N3O4 and a molecular weight of 207.23 g/mol. Its IUPAC name is carbamic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Namecarbamic acid;(2S)-2,6-diaminohexanoic acid
PubChem CID87706019
Molecular FormulaC7H17N3O4
Molecular Weight207.23 g/mol
Exact Mass207.12
IUPAC Namecarbamic acid;(2S)-2,6-diaminohexanoic acid
SMILESNC(=O)O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.CH3NO2/c7-4-2-1-3-5(8)6(9)10;2-1(3)4/h5H,1-4,7-8H2,(H,9,10);2H2,(H,3,4)/t5-;/m0./s1
InChIKeyXFQCPHGOMQULNH-JEDNCBNOSA-N
XLogP-0.85
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diaminohexanoic acid;urea
CID 87191156
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
carbamic acid;2,5-diaminopentanoic acid
CID 22153959
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206

Frequently Asked Questions

What is the IUPAC name of carbamic acid;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of carbamic acid;(2S)-2,6-diaminohexanoic acid (CID 87706019) is carbamic acid;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for carbamic acid;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for carbamic acid;(2S)-2,6-diaminohexanoic acid is NC(=O)O.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of carbamic acid;(2S)-2,6-diaminohexanoic acid?
The InChIKey is XFQCPHGOMQULNH-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.CH3NO2/c7-4-2-1-3-5(8)6(9)10;2-1(3)4/h5H,1-4,7-8H2,(H,9,10);2H2,(H,3,4)/t5-;/m0./s1.
What are the key properties of carbamic acid;(2S)-2,6-diaminohexanoic acid?
carbamic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 207.23 g/mol, XLogP of -0.85, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 87706019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).