(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid

C13H21N3O8P2 — CID 173092560

IUPAC(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
SMILESC[C@](Cc1cnc[nH]1)(C(=O)O)N(CC=CP(=O)(O)O)CC=CP(=O)(O)O
InChIInChI=1S/C13H21N3O8P2/c1-13(12(17)18,8-11-9-14-10-15-11)16(4-2-6-25(19,20)21)5-3-7-26(22,23)24/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,14,15)(H,17,18)(H2,19,20,21)(H2,22,23,24)/t13-/m0/s1
InChIKeyVWXRXZVABNOKAY-ZDUSSCGKSA-N
MW409.27 g/mol
LogP0.48
Rot. Bonds10

About (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid

(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid (PubChem CID 173092560) has the molecular formula C13H21N3O8P2 and a molecular weight of 409.27 g/mol. Its IUPAC name is (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
PubChem CID173092560
Molecular FormulaC13H21N3O8P2
Molecular Weight409.27 g/mol
Exact Mass409.08
IUPAC Name(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
SMILESC[C@](Cc1cnc[nH]1)(C(=O)O)N(CC=CP(=O)(O)O)CC=CP(=O)(O)O
InChIInChI=1S/C13H21N3O8P2/c1-13(12(17)18,8-11-9-14-10-15-11)16(4-2-6-25(19,20)21)5-3-7-26(22,23)24/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,14,15)(H,17,18)(H2,19,20,21)(H2,22,23,24)/t13-/m0/s1
InChIKeyVWXRXZVABNOKAY-ZDUSSCGKSA-N
XLogP0.48
TPSA184.28 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.27
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
CID 19918803
(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-hydroxy-2-methylpropanoic acid
CID 173092232
methyl (2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoate
CID 22855169
(2R)-2-(dimethylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxopent-4-enoic acid
CID 25206846
CID 101407841
CID 101407841
4-(1H-imidazol-5-yl)-3-methyl-3-(methylamino)butan-2-one
CID 59703175
[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium
CID 23403341
(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
CID 90679615
5-(2,2-dimethylbut-3-enyl)-1H-imidazole
CID 66705656
(2S)-2-hydrazinyl-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
CID 124638542
3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821309
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
CID 25153776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid (CID 173092560) is (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid is C[C@](Cc1cnc[nH]1)(C(=O)O)N(CC=CP(=O)(O)O)CC=CP(=O)(O)O.
What is the InChIKey of (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid?
The InChIKey is VWXRXZVABNOKAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21N3O8P2/c1-13(12(17)18,8-11-9-14-10-15-11)16(4-2-6-25(19,20)21)5-3-7-26(22,23)24/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,14,15)(H,17,18)(H2,19,20,21)(H2,22,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid?
(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid has a molecular weight of 409.27 g/mol, XLogP of 0.48, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-(1H-imidazol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 173092560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).