2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid

C15H21N5O6S — CID 138611847

IUPAC2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
SMILESNNC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H21N5O6S/c16-19-15(24)17-9-11(14(22)23)18-13(21)12-7-4-8-20(12)27(25,26)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,18,21)(H,22,23)(H2,17,19,24)
InChIKeyXOJYZZGRNQGGMJ-UHFFFAOYSA-N
MW399.43 g/mol
LogP-1.42
Rot. Bonds7

About 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid (PubChem CID 138611847) has the molecular formula C15H21N5O6S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
PubChem CID138611847
Molecular FormulaC15H21N5O6S
Molecular Weight399.43 g/mol
Exact Mass399.12
IUPAC Name2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
SMILESNNC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H21N5O6S/c16-19-15(24)17-9-11(14(22)23)18-13(21)12-7-4-8-20(12)27(25,26)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,18,21)(H,22,23)(H2,17,19,24)
InChIKeyXOJYZZGRNQGGMJ-UHFFFAOYSA-N
XLogP-1.42
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
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-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801
3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611813
3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611850
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid
CID 138611805
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid
CID 131977626
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
1-(benzenesulfonyl)pyrrolidine-2-carbohydrazide
CID 555761
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[2-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 138611822
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11990269

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid (CID 138611847) is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid is NNC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid?
The InChIKey is XOJYZZGRNQGGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O6S/c16-19-15(24)17-9-11(14(22)23)18-13(21)12-7-4-8-20(12)27(25,26)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,18,21)(H,22,23)(H2,17,19,24).
What are the key properties of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid?
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid has a molecular weight of 399.43 g/mol, XLogP of -1.42, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid is sourced from PubChem (CID 138611847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).