tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C21H34N4O4 — CID 132581420

IUPACtert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)[C@](C)(N)C(N)=O
InChIInChI=1S/C21H34N4O4/c1-14(2)12-16(24-19(28)29-20(3,4)5)17(26)25(21(6,23)18(22)27)13-15-10-8-7-9-11-15/h7-11,14,16H,12-13,23H2,1-6H3,(H2,22,27)(H,24,28)/t16-,21+/m1/s1
InChIKeySTGXYPRKABTEHT-IERDGZPVSA-N
MW406.53 g/mol
LogP2.11
Rot. Bonds8

About tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 132581420) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID132581420
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nametert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)[C@](C)(N)C(N)=O
InChIInChI=1S/C21H34N4O4/c1-14(2)12-16(24-19(28)29-20(3,4)5)17(26)25(21(6,23)18(22)27)13-15-10-8-7-9-11-15/h7-11,14,16H,12-13,23H2,1-6H3,(H2,22,27)(H,24,28)/t16-,21+/m1/s1
InChIKeySTGXYPRKABTEHT-IERDGZPVSA-N
XLogP2.11
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.11
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

methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 132581418
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
2-[benzyl-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexyl]amino]acetic acid
CID 163245957
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70049294
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 132581420) is tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)[C@](C)(N)C(N)=O.
What is the InChIKey of tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is STGXYPRKABTEHT-IERDGZPVSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-14(2)12-16(24-19(28)29-20(3,4)5)17(26)25(21(6,23)18(22)27)13-15-10-8-7-9-11-15/h7-11,14,16H,12-13,23H2,1-6H3,(H2,22,27)(H,24,28)/t16-,21+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 406.53 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 132581420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).