tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate

C18H36N3O7P — CID 11123002

IUPACtert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate
SMILESCNC(C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)P(=O)(OC)OC
InChIInChI=1S/C18H36N3O7P/c1-11(2)10-13(17(24)28-18(4,5)6)21-14(22)12(3)20-15(23)16(19-7)29(25,26-8)27-9/h11-13,16,19H,10H2,1-9H3,(H,20,23)(H,21,22)/t12-,13+,16?/m1/s1
InChIKeyZLCIWJGGYKILBR-IMSGDLLMSA-N
MW437.47 g/mol
LogP1.40
Rot. Bonds11

About tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate (PubChem CID 11123002) has the molecular formula C18H36N3O7P and a molecular weight of 437.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate
PubChem CID11123002
Molecular FormulaC18H36N3O7P
Molecular Weight437.47 g/mol
Exact Mass437.23
IUPAC Nametert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate
SMILESCNC(C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)P(=O)(OC)OC
InChIInChI=1S/C18H36N3O7P/c1-11(2)10-13(17(24)28-18(4,5)6)21-14(22)12(3)20-15(23)16(19-7)29(25,26-8)27-9/h11-13,16,19H,10H2,1-9H3,(H,20,23)(H,21,22)/t12-,13+,16?/m1/s1
InChIKeyZLCIWJGGYKILBR-IMSGDLLMSA-N
XLogP1.40
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
CID 86641982
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
CID 10753776
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 54093703
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate
CID 177486996
tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
CID 14487194
tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
CID 155444698

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate (CID 11123002) is tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate is CNC(C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)P(=O)(OC)OC.
What is the InChIKey of tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate?
The InChIKey is ZLCIWJGGYKILBR-IMSGDLLMSA-N. The full InChI is InChI=1S/C18H36N3O7P/c1-11(2)10-13(17(24)28-18(4,5)6)21-14(22)12(3)20-15(23)16(19-7)29(25,26-8)27-9/h11-13,16,19H,10H2,1-9H3,(H,20,23)(H,21,22)/t12-,13+,16?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate has a molecular weight of 437.47 g/mol, XLogP of 1.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11123002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).