(2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid

C13H24N2O6S — CID 20638690

IUPAC(2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid
SMILESCOC(CCC[C@H](NC(=O)[C@H](CCS)NC=O)C(=O)O)OC
InChIInChI=1S/C13H24N2O6S/c1-20-11(21-2)5-3-4-10(13(18)19)15-12(17)9(6-7-22)14-8-16/h8-11,22H,3-7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyQHNXDMUITHHODB-UWVGGRQHSA-N
MW336.41 g/mol
LogP-0.22
Rot. Bonds13

About (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid

(2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid (PubChem CID 20638690) has the molecular formula C13H24N2O6S and a molecular weight of 336.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid
PubChem CID20638690
Molecular FormulaC13H24N2O6S
Molecular Weight336.41 g/mol
Exact Mass336.14
IUPAC Name(2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid
SMILESCOC(CCC[C@H](NC(=O)[C@H](CCS)NC=O)C(=O)O)OC
InChIInChI=1S/C13H24N2O6S/c1-20-11(21-2)5-3-4-10(13(18)19)15-12(17)9(6-7-22)14-8-16/h8-11,22H,3-7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyQHNXDMUITHHODB-UWVGGRQHSA-N
XLogP-0.22
TPSA113.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6,6-dimethoxy-2-methylhexanoic acid
CID 22887849
2-formamido-6-methoxyhexanoic acid
CID 104647734
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
CID 11148435
(2R)-5-amino-2-formamidopentanoic acid
CID 174416809
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
(2R)-2-[[(2S)-2-formamidopent-4-enoyl]amino]pent-4-enoic acid
CID 89064359
(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715
2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid
CID 58070751
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene
CID 144960734
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid (CID 20638690) is (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid is COC(CCC[C@H](NC(=O)[C@H](CCS)NC=O)C(=O)O)OC.
What is the InChIKey of (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid?
The InChIKey is QHNXDMUITHHODB-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H24N2O6S/c1-20-11(21-2)5-3-4-10(13(18)19)15-12(17)9(6-7-22)14-8-16/h8-11,22H,3-7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid?
(2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid has a molecular weight of 336.41 g/mol, XLogP of -0.22, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-formamido-4-sulfanylbutanoyl]amino]-6,6-dimethoxyhexanoic acid is sourced from PubChem (CID 20638690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).