methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate

C20H31N3O5 — CID 16680416

IUPACmethyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H31N3O5/c1-13(2)16(17(24)27-6)23-18(25)21-15(12-14-10-8-7-9-11-14)22-19(26)28-20(3,4)5/h7-11,13,15-16H,12H2,1-6H3,(H,22,26)(H2,21,23,25)/t15-,16-/m0/s1
InChIKeyWLAZKOMYRLVJFP-HOTGVXAUSA-N
MW393.48 g/mol
LogP2.58
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate

methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate (PubChem CID 16680416) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
PubChem CID16680416
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Namemethyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H31N3O5/c1-13(2)16(17(24)27-6)23-18(25)21-15(12-14-10-8-7-9-11-14)22-19(26)28-20(3,4)5/h7-11,13,15-16H,12H2,1-6H3,(H,22,26)(H2,21,23,25)/t15-,16-/m0/s1
InChIKeyWLAZKOMYRLVJFP-HOTGVXAUSA-N
XLogP2.58
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate
CID 177483489
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate
CID 169489065
methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate
CID 42640662
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
CID 10863659
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
methyl (2R,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-4-enoate
CID 101023082

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate (CID 16680416) is methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate is COC(=O)[C@@H](NC(=O)N[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate?
The InChIKey is WLAZKOMYRLVJFP-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-13(2)16(17(24)27-6)23-18(25)21-15(12-14-10-8-7-9-11-14)22-19(26)28-20(3,4)5/h7-11,13,15-16H,12H2,1-6H3,(H,22,26)(H2,21,23,25)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate?
methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate has a molecular weight of 393.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate is sourced from PubChem (CID 16680416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).