2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid

C25H31N5O7S — CID 131723168

IUPAC2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NCN=C(N)CC[C@H]2C(=O)N(CC(=O)O)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H31N5O7S/c1-18-7-9-20(10-8-18)38(35,36)28-17-27-22(26)12-11-21-24(33)29(15-23(31)32)13-14-30(21)25(34)37-16-19-5-3-2-4-6-19/h2-10,21,28H,11-17H2,1H3,(H2,26,27)(H,31,32)/t21-/m0/s1
InChIKeyRMINUMSODMENAC-NRFANRHFSA-N
MW545.62 g/mol
LogP1.30
Rot. Bonds11

About 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid

2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid (PubChem CID 131723168) has the molecular formula C25H31N5O7S and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid
PubChem CID131723168
Molecular FormulaC25H31N5O7S
Molecular Weight545.62 g/mol
Exact Mass545.19
IUPAC Name2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NCN=C(N)CC[C@H]2C(=O)N(CC(=O)O)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H31N5O7S/c1-18-7-9-20(10-8-18)38(35,36)28-17-27-22(26)12-11-21-24(33)29(15-23(31)32)13-14-30(21)25(34)37-16-19-5-3-2-4-6-19/h2-10,21,28H,11-17H2,1H3,(H2,26,27)(H,31,32)/t21-/m0/s1
InChIKeyRMINUMSODMENAC-NRFANRHFSA-N
XLogP1.30
TPSA171.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
CID 10694128
2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 22435562
benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate
CID 24798888
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid
CID 21200229
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
CID 59837887
2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 10962809
benzyl (2R)-2-(benzenesulfonylcarbamoyl)pyrrolidine-1-carboxylate
CID 89441344
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
2-[(3R)-3-[(4-methylphenyl)methoxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 142159179
2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048237

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid (CID 131723168) is 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid is Cc1ccc(S(=O)(=O)NCN=C(N)CC[C@H]2C(=O)N(CC(=O)O)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid?
The InChIKey is RMINUMSODMENAC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O7S/c1-18-7-9-20(10-8-18)38(35,36)28-17-27-22(26)12-11-21-24(33)29(15-23(31)32)13-14-30(21)25(34)37-16-19-5-3-2-4-6-19/h2-10,21,28H,11-17H2,1H3,(H2,26,27)(H,31,32)/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid?
2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid has a molecular weight of 545.62 g/mol, XLogP of 1.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-amino-3-[[(4-methylphenyl)sulfonylamino]methylimino]propyl]-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 131723168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).