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

C22H26N4O6S — CID 11973730

IUPAC(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19-/m0/s1
InChIKeyZXRLVUCOFJPEID-OALUTQOASA-N
MW474.54 g/mol
LogP0.91
Rot. Bonds9

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

(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid (PubChem CID 11973730) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
PubChem CID11973730
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19-/m0/s1
InChIKeyZXRLVUCOFJPEID-OALUTQOASA-N
XLogP0.91
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid with MolForge

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Related Compounds

prolyl-2,3-diaminopropionic acid (DAP) scaffold, 21
CID 23634656
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 26
CID 23634658
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 28
CID 23634659
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 30
CID 23634660
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 32
CID 23634772
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 20
CID 23636253
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 22
CID 23636254
(2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]formamido}propanoic acid
CID 23636255
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 25
CID 23636256
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 27
CID 23636382
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 31
CID 23636384
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 19
CID 23636502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid (CID 11973730) is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid is O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The InChIKey is ZXRLVUCOFJPEID-OALUTQOASA-N. The full InChI is InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid has a molecular weight of 474.54 g/mol, XLogP of 0.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid is sourced from PubChem (CID 11973730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).