4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

C16H26N4O8S — CID 18260187

IUPAC4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
SMILESNC(CS)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H26N4O8S/c17-8(7-29)15(26)20-5-1-2-11(20)14(25)18-9(3-4-12(22)23)13(24)19-10(6-21)16(27)28/h8-11,21,29H,1-7,17H2,(H,18,25)(H,19,24)(H,22,23)(H,27,28)
InChIKeyKFOUYEOBMSVOJN-UHFFFAOYSA-N
MW434.47 g/mol
LogP-2.85
Rot. Bonds11

About 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (PubChem CID 18260187) has the molecular formula C16H26N4O8S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
PubChem CID18260187
Molecular FormulaC16H26N4O8S
Molecular Weight434.47 g/mol
Exact Mass434.15
IUPAC Name4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
SMILESNC(CS)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H26N4O8S/c17-8(7-29)15(26)20-5-1-2-11(20)14(25)18-9(3-4-12(22)23)13(24)19-10(6-21)16(27)28/h8-11,21,29H,1-7,17H2,(H,18,25)(H,19,24)(H,22,23)(H,27,28)
InChIKeyKFOUYEOBMSVOJN-UHFFFAOYSA-N
XLogP-2.85
TPSA199.36 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 5-2.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18260376
4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698282
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 175949823
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698283
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18260155
4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18246188
4-amino-5-[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698431
4-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18238235
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252213
5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18220022
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
2-[[5-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18482478

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (CID 18260187) is 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is NC(CS)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
The InChIKey is KFOUYEOBMSVOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O8S/c17-8(7-29)15(26)20-5-1-2-11(20)14(25)18-9(3-4-12(22)23)13(24)19-10(6-21)16(27)28/h8-11,21,29H,1-7,17H2,(H,18,25)(H,19,24)(H,22,23)(H,27,28).
What are the key properties of 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?
4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid has a molecular weight of 434.47 g/mol, XLogP of -2.85, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18260187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).