(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C22H30N2O4 — CID 177472107

IUPAC(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCC1CCCC1
InChIInChI=1S/C22H30N2O4/c25-20(13-12-16-7-4-5-8-16)24-14-6-11-19(24)21(26)23-18(22(27)28)15-17-9-2-1-3-10-17/h1-3,9-10,16,18-19H,4-8,11-15H2,(H,23,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyKUJHCTFIAJENGF-OALUTQOASA-N
MW386.49 g/mol
LogP2.76
Rot. Bonds8

About (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 177472107) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID177472107
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCC1CCCC1
InChIInChI=1S/C22H30N2O4/c25-20(13-12-16-7-4-5-8-16)24-14-6-11-19(24)21(26)23-18(22(27)28)15-17-9-2-1-3-10-17/h1-3,9-10,16,18-19H,4-8,11-15H2,(H,23,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyKUJHCTFIAJENGF-OALUTQOASA-N
XLogP2.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 15941810
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18490610
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072
(2S)-3-phenyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 56842539
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18490571
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 177472107) is (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCC1CCCC1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is KUJHCTFIAJENGF-OALUTQOASA-N. The full InChI is InChI=1S/C22H30N2O4/c25-20(13-12-16-7-4-5-8-16)24-14-6-11-19(24)21(26)23-18(22(27)28)15-17-9-2-1-3-10-17/h1-3,9-10,16,18-19H,4-8,11-15H2,(H,23,26)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 386.49 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 177472107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).