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

C7H18N4O3 — CID 87191156

IUPAC(2S)-2,6-diaminohexanoic acid;urea
SMILESNC(N)=O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.CH4N2O/c7-4-2-1-3-5(8)6(9)10;2-1(3)4/h5H,1-4,7-8H2,(H,9,10);(H4,2,3,4)/t5-;/m0./s1
InChIKeyUPZQSIJAENWCKQ-JEDNCBNOSA-N
MW206.25 g/mol
LogP-1.45
Rot. Bonds5

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

(2S)-2,6-diaminohexanoic acid;urea (PubChem CID 87191156) has the molecular formula C7H18N4O3 and a molecular weight of 206.25 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;urea.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;urea
PubChem CID87191156
Molecular FormulaC7H18N4O3
Molecular Weight206.25 g/mol
Exact Mass206.14
IUPAC Name(2S)-2,6-diaminohexanoic acid;urea
SMILESNC(N)=O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.CH4N2O/c7-4-2-1-3-5(8)6(9)10;2-1(3)4/h5H,1-4,7-8H2,(H,9,10);(H4,2,3,4)/t5-;/m0./s1
InChIKeyUPZQSIJAENWCKQ-JEDNCBNOSA-N
XLogP-1.45
TPSA158.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 5-1.45
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

carbamic acid;(2S)-2,6-diaminohexanoic acid
CID 87706019
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
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
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;urea?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;urea (CID 87191156) is (2S)-2,6-diaminohexanoic acid;urea.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;urea?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;urea is NC(N)=O.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;urea?
The InChIKey is UPZQSIJAENWCKQ-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.CH4N2O/c7-4-2-1-3-5(8)6(9)10;2-1(3)4/h5H,1-4,7-8H2,(H,9,10);(H4,2,3,4)/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;urea?
(2S)-2,6-diaminohexanoic acid;urea has a molecular weight of 206.25 g/mol, XLogP of -1.45, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;urea is sourced from PubChem (CID 87191156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).