(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C17H23N3O6S — CID 170443409

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCc1ccc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C17H23N3O6S/c1-10-2-4-11(5-3-10)27-9-13(16(24)19-8-15(22)23)20-14(21)7-6-12(18)17(25)26/h2-5,12-13H,6-9,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKeyFBAPJROQJHJDRF-STQMWFEESA-N
MW397.45 g/mol
LogP-0.04
Rot. Bonds11

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 170443409) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID170443409
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCc1ccc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C17H23N3O6S/c1-10-2-4-11(5-3-10)27-9-13(16(24)19-8-15(22)23)20-14(21)7-6-12(18)17(25)26/h2-5,12-13H,6-9,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKeyFBAPJROQJHJDRF-STQMWFEESA-N
XLogP-0.04
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxypropylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 71749307
(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89187150
2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131699009
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
CID 172734642
CID 172734642
(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-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131837538
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71749314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 170443409) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is Cc1ccc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FBAPJROQJHJDRF-STQMWFEESA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-10-2-4-11(5-3-10)27-9-13(16(24)19-8-15(22)23)20-14(21)7-6-12(18)17(25)26/h2-5,12-13H,6-9,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 397.45 g/mol, XLogP of -0.04, 11 rotatable bonds, 5 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-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170443409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).