tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C21H30N2O7 — CID 14824325

IUPACtert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O7/c1-14(19(26)28-5)22-18(25)16(11-12-17(24)30-21(2,3)4)23-20(27)29-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,22,25)(H,23,27)/t14-,16-/m0/s1
InChIKeyWSPZAHXJKVTWPB-HOCLYGCPSA-N
MW422.48 g/mol
LogP2.08
Rot. Bonds9

About tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 14824325) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID14824325
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Nametert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O7/c1-14(19(26)28-5)22-18(25)16(11-12-17(24)30-21(2,3)4)23-20(27)29-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,22,25)(H,23,27)/t14-,16-/m0/s1
InChIKeyWSPZAHXJKVTWPB-HOCLYGCPSA-N
XLogP2.08
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
(2S)-2-[[(2S)-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-(phenylmethoxycarbonylamino)heptanoyl]amino]propanoic acid
CID 57139552
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate
CID 5250035
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 14824325) is tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is WSPZAHXJKVTWPB-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-14(19(26)28-5)22-18(25)16(11-12-17(24)30-21(2,3)4)23-20(27)29-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,22,25)(H,23,27)/t14-,16-/m0/s1.
What are the key properties of tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 422.48 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 14824325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).