2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid

C19H24N4O6S — CID 78173011

IUPAC2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)N(CC(=O)O)C(=O)C(N)CSCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H24N4O6S/c20-13(19(28)29)5-6-16(24)23(8-17(25)26)18(27)14(21)10-30-9-11-7-22-15-4-2-1-3-12(11)15/h1-4,7,13-14,22H,5-6,8-10,20-21H2,(H,25,26)(H,28,29)
InChIKeySPWRBJLHCGIPLD-UHFFFAOYSA-N
MW436.49 g/mol
LogP0.36
Rot. Bonds11

About 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid

2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid (PubChem CID 78173011) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid
PubChem CID78173011
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Name2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)N(CC(=O)O)C(=O)C(N)CSCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H24N4O6S/c20-13(19(28)29)5-6-16(24)23(8-17(25)26)18(27)14(21)10-30-9-11-7-22-15-4-2-1-3-12(11)15/h1-4,7,13-14,22H,5-6,8-10,20-21H2,(H,25,26)(H,28,29)
InChIKeySPWRBJLHCGIPLD-UHFFFAOYSA-N
XLogP0.36
TPSA179.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71317122
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
CID 70188356
CID 70188356
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid (CID 78173011) is 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid is NC(CCC(=O)N(CC(=O)O)C(=O)C(N)CSCc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid?
The InChIKey is SPWRBJLHCGIPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S/c20-13(19(28)29)5-6-16(24)23(8-17(25)26)18(27)14(21)10-30-9-11-7-22-15-4-2-1-3-12(11)15/h1-4,7,13-14,22H,5-6,8-10,20-21H2,(H,25,26)(H,28,29).
What are the key properties of 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid?
2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid has a molecular weight of 436.49 g/mol, XLogP of 0.36, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 78173011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).