[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate

C25H31N3O8 — CID 69033552

IUPAC[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)O)cc1
InChIInChI=1S/C25H31N3O8/c1-15(2)12-20(27-23(30)36-25(3,4)5)22(29)26-18-8-6-16(7-9-18)13-17-14-19(28(33)34)10-11-21(17)35-24(31)32/h6-11,14-15,20H,12-13H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeySJVALIMUDHCUAB-FQEVSTJZSA-N
MW501.54 g/mol
LogP5.12
Rot. Bonds9

About [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate

[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate (PubChem CID 69033552) has the molecular formula C25H31N3O8 and a molecular weight of 501.54 g/mol. Its IUPAC name is [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate
PubChem CID69033552
Molecular FormulaC25H31N3O8
Molecular Weight501.54 g/mol
Exact Mass501.21
IUPAC Name[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)O)cc1
InChIInChI=1S/C25H31N3O8/c1-15(2)12-20(27-23(30)36-25(3,4)5)22(29)26-18-8-6-16(7-9-18)13-17-14-19(28(33)34)10-11-21(17)35-24(31)32/h6-11,14-15,20H,12-13H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeySJVALIMUDHCUAB-FQEVSTJZSA-N
XLogP5.12
TPSA157.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
CID 122686175
[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
CID 54424395
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 27060346
tert-butyl N-[1-(2-methoxy-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108767395
tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548
tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3446592
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate (CID 69033552) is [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)O)cc1.
What is the InChIKey of [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate?
The InChIKey is SJVALIMUDHCUAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O8/c1-15(2)12-20(27-23(30)36-25(3,4)5)22(29)26-18-8-6-16(7-9-18)13-17-14-19(28(33)34)10-11-21(17)35-24(31)32/h6-11,14-15,20H,12-13H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1.
What are the key properties of [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate?
[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate has a molecular weight of 501.54 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 69033552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).