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

C20H28N4O5S — CID 18238224

IUPAC2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N4O5S/c1-12(21)19(27)24-9-5-8-16(24)18(26)23-15(11-30)17(25)22-14(20(28)29)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-16,30H,5,8-11,21H2,1H3,(H,22,25)(H,23,26)(H,28,29)
InChIKeyNAKHVFGXRNRNKU-UHFFFAOYSA-N
MW436.53 g/mol
LogP-0.45
Rot. Bonds9

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

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18238224) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID18238224
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N4O5S/c1-12(21)19(27)24-9-5-8-16(24)18(26)23-15(11-30)17(25)22-14(20(28)29)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-16,30H,5,8-11,21H2,1H3,(H,22,25)(H,23,26)(H,28,29)
InChIKeyNAKHVFGXRNRNKU-UHFFFAOYSA-N
XLogP-0.45
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408
(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-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10234195
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238303
(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)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175735270
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18255976
(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
(2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 88764413

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 18238224) is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is CC(N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NAKHVFGXRNRNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-12(21)19(27)24-9-5-8-16(24)18(26)23-15(11-30)17(25)22-14(20(28)29)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-16,30H,5,8-11,21H2,1H3,(H,22,25)(H,23,26)(H,28,29).
What are the key properties of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 436.53 g/mol, XLogP of -0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18238224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).