tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate

C27H43N3O7 — CID 71455802

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43N3O7/c1-18(2)21(23(32)36-26(3,4)5)30-22(31)20(29-25(34)37-27(6,7)8)15-12-16-28-24(33)35-17-19-13-10-9-11-14-19/h9-11,13-14,18,20-21H,12,15-17H2,1-8H3,(H,28,33)(H,29,34)(H,30,31)/t20-,21-/m0/s1
InChIKeyFNEDPBHDLAPXNV-SFTDATJTSA-N
MW521.66 g/mol
LogP4.07
Rot. Bonds11

About tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate (PubChem CID 71455802) has the molecular formula C27H43N3O7 and a molecular weight of 521.66 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
PubChem CID71455802
Molecular FormulaC27H43N3O7
Molecular Weight521.66 g/mol
Exact Mass521.31
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43N3O7/c1-18(2)21(23(32)36-26(3,4)5)30-22(31)20(29-25(34)37-27(6,7)8)15-12-16-28-24(33)35-17-19-13-10-9-11-14-19/h9-11,13-14,18,20-21H,12,15-17H2,1-8H3,(H,28,33)(H,29,34)(H,30,31)/t20-,21-/m0/s1
InChIKeyFNEDPBHDLAPXNV-SFTDATJTSA-N
XLogP4.07
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate (CID 71455802) is tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate is CC(C)[C@H](NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate?
The InChIKey is FNEDPBHDLAPXNV-SFTDATJTSA-N. The full InChI is InChI=1S/C27H43N3O7/c1-18(2)21(23(32)36-26(3,4)5)30-22(31)20(29-25(34)37-27(6,7)8)15-12-16-28-24(33)35-17-19-13-10-9-11-14-19/h9-11,13-14,18,20-21H,12,15-17H2,1-8H3,(H,28,33)(H,29,34)(H,30,31)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate has a molecular weight of 521.66 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate is sourced from PubChem (CID 71455802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).