(2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid

C15H26N2O7S — CID 5326860

IUPAC(2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
SMILESCC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@@H](C)S)C(=O)O
InChIInChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9+,11+,12-/m1/s1
InChIKeySEWFXDOLNMAGTP-LLHIFLOGSA-N
MW378.45 g/mol
LogP0.02
Rot. Bonds11

About (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid

(2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 5326860) has the molecular formula C15H26N2O7S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
PubChem CID5326860
Molecular FormulaC15H26N2O7S
Molecular Weight378.45 g/mol
Exact Mass378.15
IUPAC Name(2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
SMILESCC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@@H](C)S)C(=O)O
InChIInChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9+,11+,12-/m1/s1
InChIKeySEWFXDOLNMAGTP-LLHIFLOGSA-N
XLogP0.02
TPSA156.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
CID 5326861
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 15000922
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 15000924
2-amino-6-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 72742796
(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-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid
CID 76763953
2-amino-5-oxo-5-(1-oxopropan-2-ylamino)pentanoic acid
CID 22152590
(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
CID 6082085
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25099093
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid (CID 5326860) is (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid is CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@@H](C)S)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
The InChIKey is SEWFXDOLNMAGTP-LLHIFLOGSA-N. The full InChI is InChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9+,11+,12-/m1/s1.
What are the key properties of (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
(2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 378.45 g/mol, XLogP of 0.02, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 5326860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).