(2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane

C14H24NO7PS — CID 159381825

IUPAC(2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane
SMILESC.CO[P@@](=O)(CC[C@H](N)C(=O)O)Oc1cccc(CC(=O)O)c1.S
InChIInChI=1S/C13H18NO7P.CH4.H2S/c1-20-22(19,6-5-11(14)13(17)18)21-10-4-2-3-9(7-10)8-12(15)16;;/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18);1H4;1H2/t11-,22-;;/m0../s1
InChIKeyLKZVPARKCREPDT-VXQADGGFSA-N
MW381.39 g/mol
LogP2.08
Rot. Bonds9

About (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane

(2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane (PubChem CID 159381825) has the molecular formula C14H24NO7PS and a molecular weight of 381.39 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane
PubChem CID159381825
Molecular FormulaC14H24NO7PS
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC Name(2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane
SMILESC.CO[P@@](=O)(CC[C@H](N)C(=O)O)Oc1cccc(CC(=O)O)c1.S
InChIInChI=1S/C13H18NO7P.CH4.H2S/c1-20-22(19,6-5-11(14)13(17)18)21-10-4-2-3-9(7-10)8-12(15)16;;/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18);1H4;1H2/t11-,22-;;/m0../s1
InChIKeyLKZVPARKCREPDT-VXQADGGFSA-N
XLogP2.08
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-diphenoxyphosphorylbutanoic acid
CID 23582839
2-amino-4-dimethoxyphosphorylbutanoic acid
CID 14607816
benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 139340136
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
(2S)-2-amino-3-[3-(carboxymethoxy)phenyl]propanoic acid
CID 169025333
benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 86632040
2-(3-fluorooxyphenyl)acetic acid
CID 69494655
2-(3-trimethylsilyloxyphenyl)acetic acid
CID 167737399
(2S)-2-aminopentanedioic acid;anisole
CID 70447699
2-[3-[(1S)-1-aminopropyl]phenyl]acetic acid
CID 55297522
2-[3-(1-aminopropyl)phenyl]acetic acid
CID 55297380
2-[3-(ethylcarbamoyloxy)phenyl]acetic acid
CID 144799433

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane?
The IUPAC name of (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane (CID 159381825) is (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane.
What is the SMILES notation for (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane?
The canonical SMILES for (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane is C.CO[P@@](=O)(CC[C@H](N)C(=O)O)Oc1cccc(CC(=O)O)c1.S.
What is the InChIKey of (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane?
The InChIKey is LKZVPARKCREPDT-VXQADGGFSA-N. The full InChI is InChI=1S/C13H18NO7P.CH4.H2S/c1-20-22(19,6-5-11(14)13(17)18)21-10-4-2-3-9(7-10)8-12(15)16;;/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18);1H4;1H2/t11-,22-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane?
(2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane has a molecular weight of 381.39 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane is sourced from PubChem (CID 159381825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).