[(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate

C15H29ClN3O7PS — CID 175067456

IUPAC[(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate
SMILESCCOP(=O)(OCC)C(C)NC(=O)[C@H](CCl)NC(=O)[C@H](CCSC)OC(N)=O
InChIInChI=1S/C15H29ClN3O7PS/c1-5-24-27(23,25-6-2)10(3)18-13(20)11(9-16)19-14(21)12(7-8-28-4)26-15(17)22/h10-12H,5-9H2,1-4H3,(H2,17,22)(H,18,20)(H,19,21)/t10?,11-,12-/m0/s1
InChIKeyVDBDLWBUPXWDNZ-RAMGSTBQSA-N
MW461.91 g/mol
LogP1.66
Rot. Bonds14

About [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate

[(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate (PubChem CID 175067456) has the molecular formula C15H29ClN3O7PS and a molecular weight of 461.91 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate
PubChem CID175067456
Molecular FormulaC15H29ClN3O7PS
Molecular Weight461.91 g/mol
Exact Mass461.12
IUPAC Name[(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate
SMILESCCOP(=O)(OCC)C(C)NC(=O)[C@H](CCl)NC(=O)[C@H](CCSC)OC(N)=O
InChIInChI=1S/C15H29ClN3O7PS/c1-5-24-27(23,25-6-2)10(3)18-13(20)11(9-16)19-14(21)12(7-8-28-4)26-15(17)22/h10-12H,5-9H2,1-4H3,(H2,17,22)(H,18,20)(H,19,21)/t10?,11-,12-/m0/s1
InChIKeyVDBDLWBUPXWDNZ-RAMGSTBQSA-N
XLogP1.66
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate with MolForge

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Related Compounds

[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl] carbamate
CID 175065435
(1R)-1-diethoxyphosphoryl-3-methylsulfanylpropan-1-amine
CID 12524631
ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456224
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18296449
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 145456222
3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid
CID 87754457
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61173943
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296409
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18295650

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate (CID 175067456) is [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate is CCOP(=O)(OCC)C(C)NC(=O)[C@H](CCl)NC(=O)[C@H](CCSC)OC(N)=O.
What is the InChIKey of [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate?
The InChIKey is VDBDLWBUPXWDNZ-RAMGSTBQSA-N. The full InChI is InChI=1S/C15H29ClN3O7PS/c1-5-24-27(23,25-6-2)10(3)18-13(20)11(9-16)19-14(21)12(7-8-28-4)26-15(17)22/h10-12H,5-9H2,1-4H3,(H2,17,22)(H,18,20)(H,19,21)/t10?,11-,12-/m0/s1.
What are the key properties of [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate?
[(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate has a molecular weight of 461.91 g/mol, XLogP of 1.66, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175067456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).