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

C16H22N4O6S — CID 138611801

IUPAC3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESNCC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O6S/c17-9-14(21)18-10-12(16(23)24)19-15(22)13-7-4-8-20(13)27(25,26)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,18,21)(H,19,22)(H,23,24)
InChIKeyKIHHUONZKIASDP-UHFFFAOYSA-N
MW398.44 g/mol
LogP-1.52
Rot. Bonds8

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

3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 138611801) has the molecular formula C16H22N4O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID138611801
Molecular FormulaC16H22N4O6S
Molecular Weight398.44 g/mol
Exact Mass398.13
IUPAC Name3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESNCC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O6S/c17-9-14(21)18-10-12(16(23)24)19-15(22)13-7-4-8-20(13)27(25,26)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,18,21)(H,19,22)(H,23,24)
InChIKeyKIHHUONZKIASDP-UHFFFAOYSA-N
XLogP-1.52
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
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)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[2-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 138611822
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
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
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 30837322
1-(benzenesulfonyl)pyrrolidine-2-carbohydrazide
CID 555761

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid (CID 138611801) is 3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid is NCC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is KIHHUONZKIASDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6S/c17-9-14(21)18-10-12(16(23)24)19-15(22)13-7-4-8-20(13)27(25,26)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 398.44 g/mol, XLogP of -1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 138611801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).