2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid

C13H26NO7PS — CID 87883199

IUPAC2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid
SMILESCCCCOC(=O)NC(CSCP(=O)(OCC)OCC)C(=O)O
InChIInChI=1S/C13H26NO7PS/c1-4-7-8-19-13(17)14-11(12(15)16)9-23-10-22(18,20-5-2)21-6-3/h11H,4-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyFPUUKHXJQHCVLH-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.92
Rot. Bonds13

About 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid

2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid (PubChem CID 87883199) has the molecular formula C13H26NO7PS and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid
PubChem CID87883199
Molecular FormulaC13H26NO7PS
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid
SMILESCCCCOC(=O)NC(CSCP(=O)(OCC)OCC)C(=O)O
InChIInChI=1S/C13H26NO7PS/c1-4-7-8-19-13(17)14-11(12(15)16)9-23-10-22(18,20-5-2)21-6-3/h11H,4-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyFPUUKHXJQHCVLH-UHFFFAOYSA-N
XLogP2.92
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
(2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 59776551
2-(butoxycarbonylamino)octanoic acid
CID 87548518
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
CID 89040713
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
CID 70169586
(2S)-2-(pent-4-enoxycarbonylamino)pentanoic acid
CID 59617618
3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid (CID 87883199) is 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid is CCCCOC(=O)NC(CSCP(=O)(OCC)OCC)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid?
The InChIKey is FPUUKHXJQHCVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO7PS/c1-4-7-8-19-13(17)14-11(12(15)16)9-23-10-22(18,20-5-2)21-6-3/h11H,4-10H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid?
2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 87883199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).