(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid

C16H26N2O7S2 — CID 122630814

IUPAC(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCC1CCC(CSC[C@H](NC(C)=O)C(=O)O)O1)C(=O)O
InChIInChI=1S/C16H26N2O7S2/c1-9(19)17-13(15(21)22)7-26-5-11-3-4-12(25-11)6-27-8-14(16(23)24)18-10(2)20/h11-14H,3-8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t11?,12?,13-,14-/m0/s1
InChIKeyHIJOYXVUPFPKRR-HOAMVYINSA-N
MW422.53 g/mol
LogP0.18
Rot. Bonds12

About (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid (PubChem CID 122630814) has the molecular formula C16H26N2O7S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
PubChem CID122630814
Molecular FormulaC16H26N2O7S2
Molecular Weight422.53 g/mol
Exact Mass422.12
IUPAC Name(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCC1CCC(CSC[C@H](NC(C)=O)C(=O)O)O1)C(=O)O
InChIInChI=1S/C16H26N2O7S2/c1-9(19)17-13(15(21)22)7-26-5-11-3-4-12(25-11)6-27-8-14(16(23)24)18-10(2)20/h11-14H,3-8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t11?,12?,13-,14-/m0/s1
InChIKeyHIJOYXVUPFPKRR-HOAMVYINSA-N
XLogP0.18
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169303
(2R)-2-acetamido-3-[[(1S,5S,6S,8S,10S,11S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,40S,42R,44R,45R,46R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid
CID 176507480
2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362714
2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362523
2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66392329
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid
CID 107774315

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid (CID 122630814) is (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCC1CCC(CSC[C@H](NC(C)=O)C(=O)O)O1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is HIJOYXVUPFPKRR-HOAMVYINSA-N. The full InChI is InChI=1S/C16H26N2O7S2/c1-9(19)17-13(15(21)22)7-26-5-11-3-4-12(25-11)6-27-8-14(16(23)24)18-10(2)20/h11-14H,3-8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t11?,12?,13-,14-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 422.53 g/mol, XLogP of 0.18, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 122630814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).