(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid

C8H18N3O6P — CID 25153969

IUPAC(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid
SMILESNC(=O)NCCCC[C@H](NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C8H18N3O6P/c9-8(14)10-4-2-1-3-6(7(12)13)11-5-18(15,16)17/h6,11H,1-5H2,(H,12,13)(H3,9,10,14)(H2,15,16,17)/t6-/m0/s1
InChIKeyXCXHVTFIBCHXMF-LURJTMIESA-N
MW283.22 g/mol
LogP-1.00
Rot. Bonds9

About (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid

(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid (PubChem CID 25153969) has the molecular formula C8H18N3O6P and a molecular weight of 283.22 g/mol. Its IUPAC name is (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid
PubChem CID25153969
Molecular FormulaC8H18N3O6P
Molecular Weight283.22 g/mol
Exact Mass283.09
IUPAC Name(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid
SMILESNC(=O)NCCCC[C@H](NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C8H18N3O6P/c9-8(14)10-4-2-1-3-6(7(12)13)11-5-18(15,16)17/h6,11H,1-5H2,(H,12,13)(H3,9,10,14)(H2,15,16,17)/t6-/m0/s1
InChIKeyXCXHVTFIBCHXMF-LURJTMIESA-N
XLogP-1.00
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.22
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid
CID 23728533
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
(2S)-3-hydroxy-2-(phosphonomethylamino)propanoic acid
CID 25153772
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-2,6-bis(carbamoylamino)hexanoate
CID 2512810
[[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 140554594
(2R)-6-acetamido-2-(ethylamino)hexanoic acid
CID 89026555
8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid
CID 123252946

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid?
The IUPAC name of (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid (CID 25153969) is (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid?
The canonical SMILES for (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid is NC(=O)NCCCC[C@H](NCP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid?
The InChIKey is XCXHVTFIBCHXMF-LURJTMIESA-N. The full InChI is InChI=1S/C8H18N3O6P/c9-8(14)10-4-2-1-3-6(7(12)13)11-5-18(15,16)17/h6,11H,1-5H2,(H,12,13)(H3,9,10,14)(H2,15,16,17)/t6-/m0/s1.
What are the key properties of (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid?
(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid has a molecular weight of 283.22 g/mol, XLogP of -1.00, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid is sourced from PubChem (CID 25153969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).