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

C17H23N3O4 — CID 11902969

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23N3O4/c1-11(18)16(22)20-9-5-8-14(20)15(21)19-13(17(23)24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1
InChIKeyGMGWOTQMUKYZIE-UBHSHLNASA-N
MW333.39 g/mol
LogP0.14
Rot. Bonds6

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

(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 11902969) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID11902969
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23N3O4/c1-11(18)16(22)20-9-5-8-14(20)15(21)19-13(17(23)24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1
InChIKeyGMGWOTQMUKYZIE-UBHSHLNASA-N
XLogP0.14
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18238224
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18238284
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10230823
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238397
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18239222
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 10167332
(2S)-2-[[(2S)-1-[3-[(2-amino-2-carboxyethyl)disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 54461429
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 11902969) is (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is GMGWOTQMUKYZIE-UBHSHLNASA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(18)16(22)20-9-5-8-14(20)15(21)19-13(17(23)24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 333.39 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11902969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).