(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid

C16H28N2O6S2 — CID 40571539

IUPAC(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CCCCC(=O)N[C@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C16H28N2O6S2/c1-25-9-7-11(15(21)22)17-13(19)5-3-4-6-14(20)18-12(16(23)24)8-10-26-2/h11-12H,3-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t11-,12-/m1/s1
InChIKeyAAQSJRQBAJECJX-VXGBXAGGSA-N
MW408.54 g/mol
LogP1.19
Rot. Bonds15

About (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 40571539) has the molecular formula C16H28N2O6S2 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID40571539
Molecular FormulaC16H28N2O6S2
Molecular Weight408.54 g/mol
Exact Mass408.14
IUPAC Name(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CCCCC(=O)N[C@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C16H28N2O6S2/c1-25-9-7-11(15(21)22)17-13(19)5-3-4-6-14(20)18-12(16(23)24)8-10-26-2/h11-12H,3-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t11-,12-/m1/s1
InChIKeyAAQSJRQBAJECJX-VXGBXAGGSA-N
XLogP1.19
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
CID 170846631
CID 170846631
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
CID 87455751
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100
2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 40571539) is (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)CCCCC(=O)N[C@H](CCSC)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AAQSJRQBAJECJX-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H28N2O6S2/c1-25-9-7-11(15(21)22)17-13(19)5-3-4-6-14(20)18-12(16(23)24)8-10-26-2/h11-12H,3-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t11-,12-/m1/s1.
What are the key properties of (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 408.54 g/mol, XLogP of 1.19, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 40571539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).