[(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea

C8H18N4O2 — CID 146429834

IUPAC[(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea
SMILESC=C(N)[C@H](CCCNC(N)=O)NCO
InChIInChI=1S/C8H18N4O2/c1-6(9)7(12-5-13)3-2-4-11-8(10)14/h7,12-13H,1-5,9H2,(H3,10,11,14)/t7-/m0/s1
InChIKeyKHJDICNTBRXOFP-ZETCQYMHSA-N
MW202.26 g/mol
LogP-1.18
Rot. Bonds7

About [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea

[(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea (PubChem CID 146429834) has the molecular formula C8H18N4O2 and a molecular weight of 202.26 g/mol. Its IUPAC name is [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea.

Molecular Properties

Compound Name[(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea
PubChem CID146429834
Molecular FormulaC8H18N4O2
Molecular Weight202.26 g/mol
Exact Mass202.14
IUPAC Name[(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea
SMILESC=C(N)[C@H](CCCNC(N)=O)NCO
InChIInChI=1S/C8H18N4O2/c1-6(9)7(12-5-13)3-2-4-11-8(10)14/h7,12-13H,1-5,9H2,(H3,10,11,14)/t7-/m0/s1
InChIKeyKHJDICNTBRXOFP-ZETCQYMHSA-N
XLogP-1.18
TPSA113.40 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
[(4S)-4-amino-5-hydroxypentyl]urea
CID 122174122
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
(2S)-2,6-bis(carbamoylamino)hexanoate
CID 2512810
5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid
CID 174639174
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(2S)-2-amino-N-(2-amino-2-oxoethyl)-5-(carbamoylamino)pentanamide
CID 18609889
4-methylhexylurea
CID 59582725

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea?
The IUPAC name of [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea (CID 146429834) is [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea.
What is the SMILES notation for [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea?
The canonical SMILES for [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea is C=C(N)[C@H](CCCNC(N)=O)NCO.
What is the InChIKey of [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea?
The InChIKey is KHJDICNTBRXOFP-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N4O2/c1-6(9)7(12-5-13)3-2-4-11-8(10)14/h7,12-13H,1-5,9H2,(H3,10,11,14)/t7-/m0/s1.
What are the key properties of [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea?
[(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea has a molecular weight of 202.26 g/mol, XLogP of -1.18, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea is sourced from PubChem (CID 146429834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).