methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate

C21H32N4O6 — CID 132545120

IUPACmethyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate
SMILESCOC(=O)CNC(=O)N[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C21H32N4O6/c1-13(2)16(23-20(29)31-21(3,4)5)18(27)24-17(14-10-8-7-9-11-14)25-19(28)22-12-15(26)30-6/h7-11,13,16-17H,12H2,1-6H3,(H,23,29)(H,24,27)(H2,22,25,28)/t16-,17+/m0/s1
InChIKeyWKSZZLMWYYBICW-DLBZAZTESA-N
MW436.51 g/mol
LogP1.82
Rot. Bonds8

About methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate

methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate (PubChem CID 132545120) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate
PubChem CID132545120
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Namemethyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate
SMILESCOC(=O)CNC(=O)N[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C21H32N4O6/c1-13(2)16(23-20(29)31-21(3,4)5)18(27)24-17(14-10-8-7-9-11-14)25-19(28)22-12-15(26)30-6/h7-11,13,16-17H,12H2,1-6H3,(H,23,29)(H,24,27)(H2,22,25,28)/t16-,17+/m0/s1
InChIKeyWKSZZLMWYYBICW-DLBZAZTESA-N
XLogP1.82
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56601828
tert-butyl N-[1-[[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164672848
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18012532
methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18022507
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
tert-butyl N-[1-[[(2S)-1-diphenylphosphanyl-3,3-dimethylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164673101
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
CID 11575853
methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18042187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate?
The IUPAC name of methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate (CID 132545120) is methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate.
What is the SMILES notation for methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate?
The canonical SMILES for methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate is COC(=O)CNC(=O)N[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccccc1.
What is the InChIKey of methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate?
The InChIKey is WKSZZLMWYYBICW-DLBZAZTESA-N. The full InChI is InChI=1S/C21H32N4O6/c1-13(2)16(23-20(29)31-21(3,4)5)18(27)24-17(14-10-8-7-9-11-14)25-19(28)22-12-15(26)30-6/h7-11,13,16-17H,12H2,1-6H3,(H,23,29)(H,24,27)(H2,22,25,28)/t16-,17+/m0/s1.
What are the key properties of methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate?
methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate has a molecular weight of 436.51 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate is sourced from PubChem (CID 132545120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).