(2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid

C12H24N2O8P2 — CID 87493317

IUPAC(2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid
SMILESC=CC(NCCCC[C@H](NC(C=C)P(=O)(O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H24N2O8P2/c1-3-10(23(17,18)19)13-8-6-5-7-9(12(15)16)14-11(4-2)24(20,21)22/h3-4,9-11,13-14H,1-2,5-8H2,(H,15,16)(H2,17,18,19)(H2,20,21,22)/t9-,10?,11?/m0/s1
InChIKeyBCDFVGMZAOKXQK-WHXUTIOJSA-N
MW386.28 g/mol
LogP0.17
Rot. Bonds13

About (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid

(2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid (PubChem CID 87493317) has the molecular formula C12H24N2O8P2 and a molecular weight of 386.28 g/mol. Its IUPAC name is (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid
PubChem CID87493317
Molecular FormulaC12H24N2O8P2
Molecular Weight386.28 g/mol
Exact Mass386.10
IUPAC Name(2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid
SMILESC=CC(NCCCC[C@H](NC(C=C)P(=O)(O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H24N2O8P2/c1-3-10(23(17,18)19)13-8-6-5-7-9(12(15)16)14-11(4-2)24(20,21)22/h3-4,9-11,13-14H,1-2,5-8H2,(H,15,16)(H2,17,18,19)(H2,20,21,22)/t9-,10?,11?/m0/s1
InChIKeyBCDFVGMZAOKXQK-WHXUTIOJSA-N
XLogP0.17
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 50.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(1-phosphonoprop-2-enylamino)hexanoic acid
CID 87476730
5-amino-5-oxo-2-(1-phosphonoprop-2-enylamino)pentanoic acid
CID 87478022
(2S)-2-(1-phosphonoprop-2-enylamino)propanoic acid
CID 87479265
6-amino-2-(2-phosphonobut-3-enylamino)hexanoic acid
CID 87479009
(2S)-5-amino-2-(2-phosphonobut-3-enylamino)pentanoic acid
CID 87496174
(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid
CID 25153969
2-(2-oxohydrazinyl)-5-phosphonopentanoic acid
CID 137407867
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
2-(pentylamino)octanoic acid
CID 129188286
2,6-bis(prop-2-enoylamino)hexanoic acid
CID 156696069
(2R)-6-acetamido-2-(ethylamino)hexanoic acid
CID 89026555
6-amino-2-(prop-2-enylamino)hexanoic acid
CID 87168024

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid?
The IUPAC name of (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid (CID 87493317) is (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid.
What is the SMILES notation for (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid?
The canonical SMILES for (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid is C=CC(NCCCC[C@H](NC(C=C)P(=O)(O)O)C(=O)O)P(=O)(O)O.
What is the InChIKey of (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid?
The InChIKey is BCDFVGMZAOKXQK-WHXUTIOJSA-N. The full InChI is InChI=1S/C12H24N2O8P2/c1-3-10(23(17,18)19)13-8-6-5-7-9(12(15)16)14-11(4-2)24(20,21)22/h3-4,9-11,13-14H,1-2,5-8H2,(H,15,16)(H2,17,18,19)(H2,20,21,22)/t9-,10?,11?/m0/s1.
What are the key properties of (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid?
(2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid has a molecular weight of 386.28 g/mol, XLogP of 0.17, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis(1-phosphonoprop-2-enylamino)hexanoic acid is sourced from PubChem (CID 87493317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).