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

C23H27N3O6S — CID 23636141

IUPAC(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(CCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H27N3O6S/c27-21(14-13-17-8-3-1-4-9-17)24-16-19(23(29)30)25-22(28)20-12-7-15-26(20)33(31,32)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,24,27)(H,25,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyOFHTUILKSOVDNM-PMACEKPBSA-N
MW473.55 g/mol
LogP1.16
Rot. Bonds10

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

(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid (PubChem CID 23636141) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid
PubChem CID23636141
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(CCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H27N3O6S/c27-21(14-13-17-8-3-1-4-9-17)24-16-19(23(29)30)25-22(28)20-12-7-15-26(20)33(31,32)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,24,27)(H,25,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyOFHTUILKSOVDNM-PMACEKPBSA-N
XLogP1.16
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
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, 25
CID 23636256
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 19
CID 23636502
(S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
CID 9847562
(2S)-6-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508601
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]hexanoic acid
CID 508609
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-oxo-3-phenyl-propanoyl)amino]hexanoic acid
CID 513412
(2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]formamido}-3-[(benzylcarbamoyl)amino]propanoic acid
CID 23642628
(S)-2-Benzenesulfonylamino-3-{2-[(R)-2-oxo-3-(2-piperidin-4-yl-ethyl)-piperidin-1-yl]-acetylamino}-propionic acid
CID 44301106
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
CID 11973730

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid (CID 23636141) is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid is O=C(CCc1ccccc1)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-(3-phenylpropanoylamino)propanoic acid?
The InChIKey is OFHTUILKSOVDNM-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27N3O6S/c27-21(14-13-17-8-3-1-4-9-17)24-16-19(23(29)30)25-22(28)20-12-7-15-26(20)33(31,32)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,24,27)(H,25,28)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid?
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(3-phenylpropanoylamino)propanoic acid has a molecular weight of 473.55 g/mol, XLogP of 1.16, 10 rotatable bonds, 3 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-(3-phenylpropanoylamino)propanoic acid is sourced from PubChem (CID 23636141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).