(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C13H23N3O7S — CID 71749314

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(CO)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C13H23N3O7S/c1-7(5-17)24-6-9(12(21)15-4-11(19)20)16-10(18)3-2-8(14)13(22)23/h7-9,17H,2-6,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7?,8-,9-/m0/s1
InChIKeyQFCICQXODPSLQK-NPPUSCPJSA-N
MW365.41 g/mol
LogP-2.02
Rot. Bonds12

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71749314) has the molecular formula C13H23N3O7S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID71749314
Molecular FormulaC13H23N3O7S
Molecular Weight365.41 g/mol
Exact Mass365.13
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(CO)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C13H23N3O7S/c1-7(5-17)24-6-9(12(21)15-4-11(19)20)16-10(18)3-2-8(14)13(22)23/h7-9,17H,2-6,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7?,8-,9-/m0/s1
InChIKeyQFCICQXODPSLQK-NPPUSCPJSA-N
XLogP-2.02
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.41
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(2S)-2-amino-5-[[(2R)-3-(1-amino-3-hydroxy-1-oxopropan-2-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 165363341
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
S-(alpha,beta-dicarboxyethyl)glutathione calcium
CID 86746843
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
(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
(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
(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89187150
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxypropylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 71749307
2-amino-5-[[1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 3514
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10005327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 71749314) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(CO)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QFCICQXODPSLQK-NPPUSCPJSA-N. The full InChI is InChI=1S/C13H23N3O7S/c1-7(5-17)24-6-9(12(21)15-4-11(19)20)16-10(18)3-2-8(14)13(22)23/h7-9,17H,2-6,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7?,8-,9-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 365.41 g/mol, XLogP of -2.02, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71749314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).