tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate

C23H37N3O5 — CID 59008207

IUPACtert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5/c1-17(2)15-19(25-21(28)30-16-18-11-8-7-9-12-18)20(27)24-13-10-14-26(6)22(29)31-23(3,4)5/h7-9,11-12,17,19H,10,13-16H2,1-6H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyIEWLIYQXZUMPKE-IBGZPJMESA-N
MW435.57 g/mol
LogP3.70
Rot. Bonds10

About tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate

tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate (PubChem CID 59008207) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
PubChem CID59008207
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nametert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5/c1-17(2)15-19(25-21(28)30-16-18-11-8-7-9-12-18)20(27)24-13-10-14-26(6)22(29)31-23(3,4)5/h7-9,11-12,17,19H,10,13-16H2,1-6H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyIEWLIYQXZUMPKE-IBGZPJMESA-N
XLogP3.70
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54472548
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
methyl (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 66652292
(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 135236648
benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 131719971
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate (CID 59008207) is tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate?
The InChIKey is IEWLIYQXZUMPKE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H37N3O5/c1-17(2)15-19(25-21(28)30-16-18-11-8-7-9-12-18)20(27)24-13-10-14-26(6)22(29)31-23(3,4)5/h7-9,11-12,17,19H,10,13-16H2,1-6H3,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate?
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate is sourced from PubChem (CID 59008207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).