[[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium

C12H22N2O7PS+ — CID 122593478

IUPAC[[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium
SMILESCC(C)(C)SC[C@H](N[P+](=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N2O7PS/c1-12(2,3)23-6-8(11(19)20)14-22(21)13-7(10(17)18)4-5-9(15)16/h7-8H,4-6H2,1-3H3,(H4-,13,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1
InChIKeyQKGJAUAKZZKRIH-YUMQZZPRSA-O
MW369.36 g/mol
LogP1.13
Rot. Bonds11

About [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium

[[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium (PubChem CID 122593478) has the molecular formula C12H22N2O7PS+ and a molecular weight of 369.36 g/mol. Its IUPAC name is [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium.

Molecular Properties

Compound Name[[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium
PubChem CID122593478
Molecular FormulaC12H22N2O7PS+
Molecular Weight369.36 g/mol
Exact Mass369.09
IUPAC Name[[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium
SMILESCC(C)(C)SC[C@H](N[P+](=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N2O7PS/c1-12(2,3)23-6-8(11(19)20)14-22(21)13-7(10(17)18)4-5-9(15)16/h7-8H,4-6H2,1-3H3,(H4-,13,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1
InChIKeyQKGJAUAKZZKRIH-YUMQZZPRSA-O
XLogP1.13
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium with MolForge

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Related Compounds

2-(1,1-dihydroxyethylamino)pentanedioic acid
CID 87961952
benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium
CID 174407866
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
CID 59763153
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-[(dimethylamino)methylamino]pentanedioic acid
CID 175015429
2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
CID 90258530
(2S)-2-(bromoamino)pentanedioic acid
CID 54027690
(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820679
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 114174501
(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
CID 64677368

Frequently Asked Questions

What is the IUPAC name of [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium?
The IUPAC name of [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium (CID 122593478) is [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium.
What is the SMILES notation for [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium?
The canonical SMILES for [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium is CC(C)(C)SC[C@H](N[P+](=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium?
The InChIKey is QKGJAUAKZZKRIH-YUMQZZPRSA-O. The full InChI is InChI=1S/C12H21N2O7PS/c1-12(2,3)23-6-8(11(19)20)14-22(21)13-7(10(17)18)4-5-9(15)16/h7-8H,4-6H2,1-3H3,(H4-,13,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1.
What are the key properties of [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium?
[[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium has a molecular weight of 369.36 g/mol, XLogP of 1.13, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium is sourced from PubChem (CID 122593478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).