[2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium

C24H33N4O4S+ — CID 143389507

IUPAC[2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium
SMILESCC(C)(C)OC(=O)N[C@H](CSCc1ccccc1)C(=O)N[NH2+]C(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C24H32N4O4S/c1-24(2,3)32-23(31)26-20(16-33-15-19-7-5-4-6-8-19)22(30)28-27-21(29)13-17-9-11-18(14-25)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
InChIKeyLTFBMUUWEGUPPD-HXUWFJFHSA-O
MW473.62 g/mol
LogP1.64
Rot. Bonds9

About [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium

[2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium (PubChem CID 143389507) has the molecular formula C24H33N4O4S+ and a molecular weight of 473.62 g/mol. Its IUPAC name is [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium.

Molecular Properties

Compound Name[2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium
PubChem CID143389507
Molecular FormulaC24H33N4O4S+
Molecular Weight473.62 g/mol
Exact Mass473.22
IUPAC Name[2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium
SMILESCC(C)(C)OC(=O)N[C@H](CSCc1ccccc1)C(=O)N[NH2+]C(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C24H32N4O4S/c1-24(2,3)32-23(31)26-20(16-33-15-19-7-5-4-6-8-19)22(30)28-27-21(29)13-17-9-11-18(14-25)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
InChIKeyLTFBMUUWEGUPPD-HXUWFJFHSA-O
XLogP1.64
TPSA127.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-[4-(aminomethyl)phenyl]propanoyl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]azanium
CID 143389468
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155043341
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate
CID 10365040
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
3-iodoprop-2-ynyl (2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22848092
methyl (2R)-3-[(3-bromophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68818108
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710
tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 58794955
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163

Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium?
The IUPAC name of [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium (CID 143389507) is [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium.
What is the SMILES notation for [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium?
The canonical SMILES for [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium is CC(C)(C)OC(=O)N[C@H](CSCc1ccccc1)C(=O)N[NH2+]C(=O)Cc1ccc(CN)cc1.
What is the InChIKey of [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium?
The InChIKey is LTFBMUUWEGUPPD-HXUWFJFHSA-O. The full InChI is InChI=1S/C24H32N4O4S/c1-24(2,3)32-23(31)26-20(16-33-15-19-7-5-4-6-8-19)22(30)28-27-21(29)13-17-9-11-18(14-25)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 [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium?
[2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium has a molecular weight of 473.62 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium is sourced from PubChem (CID 143389507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).