(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C19H24N4O6S — CID 71317122

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCc1c[nH]c2ccccc12)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C19H24N4O6S/c20-13(19(28)29)5-6-16(24)23-15(18(27)22-8-17(25)26)10-30-9-11-7-21-14-4-2-1-3-12(11)14/h1-4,7,13,15,21H,5-6,8-10,20H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,15-/m0/s1
InChIKeyLLXMBNSNAAVMLO-ZFWWWQNUSA-N
MW436.49 g/mol
LogP0.28
Rot. Bonds12

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71317122) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID71317122
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSCc1c[nH]c2ccccc12)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C19H24N4O6S/c20-13(19(28)29)5-6-16(24)23-15(18(27)22-8-17(25)26)10-30-9-11-7-21-14-4-2-1-3-12(11)14/h1-4,7,13,15,21H,5-6,8-10,20H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,15-/m0/s1
InChIKeyLLXMBNSNAAVMLO-ZFWWWQNUSA-N
XLogP0.28
TPSA174.61 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 134820203
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 169244076
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid
CID 22699518
4-amino-5-[[1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262801
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
4-amino-5-[[1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698922
2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18704432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 71317122) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSCc1c[nH]c2ccccc12)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is LLXMBNSNAAVMLO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H24N4O6S/c20-13(19(28)29)5-6-16(24)23-15(18(27)22-8-17(25)26)10-30-9-11-7-21-14-4-2-1-3-12(11)14/h1-4,7,13,15,21H,5-6,8-10,20H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 436.49 g/mol, XLogP of 0.28, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71317122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).