(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C17H30N4O5S — CID 57397789

IUPAC(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C17H30N4O5S/c1-4-9(2)13(17(25)26)20-15(23)12-6-5-7-21(12)16(24)11(8-27)19-14(22)10(3)18/h9-13,27H,4-8,18H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t9-,10-,11-,12-,13-/m0/s1
InChIKeyYBJUUCZTCGZJNY-VLJOUNFMSA-N
MW402.52 g/mol
LogP-0.65
Rot. Bonds9

About (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 57397789) has the molecular formula C17H30N4O5S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID57397789
Molecular FormulaC17H30N4O5S
Molecular Weight402.52 g/mol
Exact Mass402.19
IUPAC Name(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C17H30N4O5S/c1-4-9(2)13(17(25)26)20-15(23)12-6-5-7-21(12)16(24)11(8-27)19-14(22)10(3)18/h9-13,27H,4-8,18H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t9-,10-,11-,12-,13-/m0/s1
InChIKeyYBJUUCZTCGZJNY-VLJOUNFMSA-N
XLogP-0.65
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

Diprotin A
CID 94701
N-((5S)-5-amino-5-carboxypentanoyl)-L-cysteinyl-D-valine
CID 448130
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 10222526
L-Valyl-L-prolyl-L-leucine
CID 146208
N-[(5s)-5-Amino-5-Carboxypentanoyl]-L-Homocysteyl-D-Valine
CID 14136481
Hexapeptide-12
CID 10097423
H-Gln-Cys-Pro-OH
CID 11949247
QCPac
CID 44560285
(S)-1-[(S)-2-((2S,3S)-2-Mercapto-3-methyl-pentanoylamino)-3-methyl-butyryl]-pyrrolidine-2-carboxylic acid
CID 44273312
(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-butyrylamino]-3-methyl-pentanoylamino}-4-methylsulfanyl-butyric acid
CID 22846541
(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-butyrylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
CID 22857531
(S)-2-{(S)-2-[(S)-2-(3-Mercapto-propylamino)-3-methyl-butyrylamino]-3-methyl-pentanoylamino}-4-methylsulfanyl-butyric acid
CID 53883712

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 57397789) is (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is YBJUUCZTCGZJNY-VLJOUNFMSA-N. The full InChI is InChI=1S/C17H30N4O5S/c1-4-9(2)13(17(25)26)20-15(23)12-6-5-7-21(12)16(24)11(8-27)19-14(22)10(3)18/h9-13,27H,4-8,18H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t9-,10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 402.52 g/mol, XLogP of -0.65, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 57397789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).