(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid

C12H21N3O6S — CID 6082085

IUPAC(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
SMILESC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6S/c1-6(11(18)19)14-10(17)8(5-22)15-9(16)4-2-3-7(13)12(20)21/h6-8,22H,2-5,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t6-,7+,8+/m1/s1
InChIKeySYXVLKYCLDJBRU-CSMHCCOUSA-N
MW335.38 g/mol
LogP-1.43
Rot. Bonds10

About (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid

(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 6082085) has the molecular formula C12H21N3O6S and a molecular weight of 335.38 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
PubChem CID6082085
Molecular FormulaC12H21N3O6S
Molecular Weight335.38 g/mol
Exact Mass335.12
IUPAC Name(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
SMILESC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6S/c1-6(11(18)19)14-10(17)8(5-22)15-9(16)4-2-3-7(13)12(20)21/h6-8,22H,2-5,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t6-,7+,8+/m1/s1
InChIKeySYXVLKYCLDJBRU-CSMHCCOUSA-N
XLogP-1.43
TPSA158.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.38
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
CID 129360371
(2S)-2-amino-6-[[(2R)-1-(carboxymethyl(15N)amino)-1-oxo-3-sulfanyl(313C)propan-2-yl]amino]-6-oxohexanoic acid
CID 23254425
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
CID 71604314
(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
CID 21119320
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 101482416
(2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
CID 5288549
2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid
CID 87704487
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 25195595
(2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 162104309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid (CID 6082085) is (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid is C[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid?
The InChIKey is SYXVLKYCLDJBRU-CSMHCCOUSA-N. The full InChI is InChI=1S/C12H21N3O6S/c1-6(11(18)19)14-10(17)8(5-22)15-9(16)4-2-3-7(13)12(20)21/h6-8,22H,2-5,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t6-,7+,8+/m1/s1.
What are the key properties of (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid?
(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 335.38 g/mol, XLogP of -1.43, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 6082085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).