[[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid

C8H20N4O9P2 — CID 140554594

IUPAC[[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)NCCC[C@H](NO)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N4O9P2/c9-8(14)10-3-1-2-6(11-15)7(13)12(4-22(16,17)18)5-23(19,20)21/h6,11,15H,1-5H2,(H3,9,10,14)(H2,16,17,18)(H2,19,20,21)/t6-/m0/s1
InChIKeyJRHOGILPQPPAKF-LURJTMIESA-N
MW378.22 g/mol
LogP-2.12
Rot. Bonds10

About [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid

[[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 140554594) has the molecular formula C8H20N4O9P2 and a molecular weight of 378.22 g/mol. Its IUPAC name is [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID140554594
Molecular FormulaC8H20N4O9P2
Molecular Weight378.22 g/mol
Exact Mass378.07
IUPAC Name[[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)NCCC[C@H](NO)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N4O9P2/c9-8(14)10-3-1-2-6(11-15)7(13)12(4-22(16,17)18)5-23(19,20)21/h6,11,15H,1-5H2,(H3,9,10,14)(H2,16,17,18)(H2,19,20,21)/t6-/m0/s1
InChIKeyJRHOGILPQPPAKF-LURJTMIESA-N
XLogP-2.12
TPSA222.75 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.22
LogP ≤ 5-2.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 140554538
(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid
CID 25153969
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
phosphono (2S)-2-amino-5-(carbamoylamino)pentanoate
CID 175024515
4-methylhexylurea
CID 59582725
5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid
CID 174639174
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
(4-amino-5-oxohexyl)urea;ethane
CID 145237808
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
[(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea
CID 146429834
[2-methylpropanoyl(phosphonomethyl)amino]methylphosphonic acid
CID 162426224
[(4S)-4-amino-5-hydroxypentyl]urea
CID 122174122

Frequently Asked Questions

What is the IUPAC name of [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid (CID 140554594) is [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid is NC(=O)NCCC[C@H](NO)C(=O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is JRHOGILPQPPAKF-LURJTMIESA-N. The full InChI is InChI=1S/C8H20N4O9P2/c9-8(14)10-3-1-2-6(11-15)7(13)12(4-22(16,17)18)5-23(19,20)21/h6,11,15H,1-5H2,(H3,9,10,14)(H2,16,17,18)(H2,19,20,21)/t6-/m0/s1.
What are the key properties of [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
[[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 378.22 g/mol, XLogP of -2.12, 10 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 140554594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).