methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate

C21H25N2O4PS — CID 90951435

IUPACmethyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)CNC(=O)CCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25N2O4PS/c1-27-21(26)18(15-29)23-20(25)14-22-19(24)12-13-28(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,29H,12-15H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyMQSYPNZGFMZXEJ-SFHVURJKSA-N
MW432.48 g/mol
LogP1.21
Rot. Bonds10

About methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate

methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate (PubChem CID 90951435) has the molecular formula C21H25N2O4PS and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate
PubChem CID90951435
Molecular FormulaC21H25N2O4PS
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Namemethyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)CNC(=O)CCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25N2O4PS/c1-27-21(26)18(15-29)23-20(25)14-22-19(24)12-13-28(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,29H,12-15H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyMQSYPNZGFMZXEJ-SFHVURJKSA-N
XLogP1.21
TPSA84.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 11999490
CID 11999490
methyl (2R)-3-sulfanyl-2-(5-trityloxypentanoylamino)propanoate
CID 140966966
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate
CID 57342101
methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate
CID 58452015
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
methyl (2S)-3-hydroxy-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]propanoate
CID 9277768
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate
CID 141266319

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate (CID 90951435) is methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate is COC(=O)[C@H](CS)NC(=O)CNC(=O)CCP(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate?
The InChIKey is MQSYPNZGFMZXEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N2O4PS/c1-27-21(26)18(15-29)23-20(25)14-22-19(24)12-13-28(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,29H,12-15H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate?
methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate has a molecular weight of 432.48 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 90951435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).