tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate

C21H35N5O4 — CID 121382311

IUPACtert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCNN)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H35N5O4/c1-13(2)17(22)19(28)26-16(7-6-12-24-23)18(27)25-15-10-8-14(9-11-15)20(29)30-21(3,4)5/h8-11,13,16-17,24H,6-7,12,22-23H2,1-5H3,(H,25,27)(H,26,28)/t16-,17-/m0/s1
InChIKeyYOCRXDMMPXAIHT-IRXDYDNUSA-N
MW421.54 g/mol
LogP1.29
Rot. Bonds10

About tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate

tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate (PubChem CID 121382311) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate
PubChem CID121382311
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Nametert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCNN)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H35N5O4/c1-13(2)17(22)19(28)26-16(7-6-12-24-23)18(27)25-15-10-8-14(9-11-15)20(29)30-21(3,4)5/h8-11,13,16-17,24H,6-7,12,22-23H2,1-5H3,(H,25,27)(H,26,28)/t16-,17-/m0/s1
InChIKeyYOCRXDMMPXAIHT-IRXDYDNUSA-N
XLogP1.29
TPSA148.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate
CID 125496426
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
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
tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate
CID 59841869
2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide
CID 178178374
tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate
CID 59365052
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate
CID 145243994
3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 129195686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate (CID 121382311) is tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate is CC(C)[C@H](N)C(=O)N[C@@H](CCCNN)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate?
The InChIKey is YOCRXDMMPXAIHT-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-13(2)17(22)19(28)26-16(7-6-12-24-23)18(27)25-15-10-8-14(9-11-15)20(29)30-21(3,4)5/h8-11,13,16-17,24H,6-7,12,22-23H2,1-5H3,(H,25,27)(H,26,28)/t16-,17-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate?
tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate has a molecular weight of 421.54 g/mol, XLogP of 1.29, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate is sourced from PubChem (CID 121382311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).