3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium

C24H33N4O4+ — CID 143389468

IUPAC3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[NH2+]C(=O)CCc1ccc(CN)cc1
InChIInChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)26-20(15-18-7-5-4-6-8-18)22(30)28-27-21(29)14-13-17-9-11-19(16-25)12-10-17/h4-12,20H,13-16,25H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/p+1/t20-/m1/s1
InChIKeyVCODSODGZJXFTC-HXUWFJFHSA-O
MW441.55 g/mol
LogP1.34
Rot. Bonds8

About 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium

3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium (PubChem CID 143389468) has the molecular formula C24H33N4O4+ and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium
PubChem CID143389468
Molecular FormulaC24H33N4O4+
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[NH2+]C(=O)CCc1ccc(CN)cc1
InChIInChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)26-20(15-18-7-5-4-6-8-18)22(30)28-27-21(29)14-13-17-9-11-19(16-25)12-10-17/h4-12,20H,13-16,25H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/p+1/t20-/m1/s1
InChIKeyVCODSODGZJXFTC-HXUWFJFHSA-O
XLogP1.34
TPSA127.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium with MolForge

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Related Compounds

[2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium
CID 143389507
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 58794955
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium?
The IUPAC name of 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium (CID 143389468) is 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[NH2+]C(=O)CCc1ccc(CN)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium?
The InChIKey is VCODSODGZJXFTC-HXUWFJFHSA-O. The full InChI is InChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)26-20(15-18-7-5-4-6-8-18)22(30)28-27-21(29)14-13-17-9-11-19(16-25)12-10-17/h4-12,20H,13-16,25H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/p+1/t20-/m1/s1.
What are the key properties of 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium?
3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium has a molecular weight of 441.55 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium is sourced from PubChem (CID 143389468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).