(2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid

C15H28N2O8S3 — CID 89160846

IUPAC(2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](NC(=O)OCCCCCOC(=O)N[C@@H](CSSC)C(O)O)C(=O)O
InChIInChI=1S/C15H28N2O8S3/c1-26-8-10(12(18)19)16-14(22)24-6-4-3-5-7-25-15(23)17-11(13(20)21)9-28-27-2/h10-11,13,20-21H,3-9H2,1-2H3,(H,16,22)(H,17,23)(H,18,19)/t10-,11-/m0/s1
InChIKeyWSJSWOIKYFSUCX-QWRGUYRKSA-N
MW460.60 g/mol
LogP1.12
Rot. Bonds15

About (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid

(2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid (PubChem CID 89160846) has the molecular formula C15H28N2O8S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid
PubChem CID89160846
Molecular FormulaC15H28N2O8S3
Molecular Weight460.60 g/mol
Exact Mass460.10
IUPAC Name(2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](NC(=O)OCCCCCOC(=O)N[C@@H](CSSC)C(O)O)C(=O)O
InChIInChI=1S/C15H28N2O8S3/c1-26-8-10(12(18)19)16-14(22)24-6-4-3-5-7-25-15(23)17-11(13(20)21)9-28-27-2/h10-11,13,20-21H,3-9H2,1-2H3,(H,16,22)(H,17,23)(H,18,19)/t10-,11-/m0/s1
InChIKeyWSJSWOIKYFSUCX-QWRGUYRKSA-N
XLogP1.12
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
CID 89040713
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
2-(butoxycarbonylamino)octanoic acid
CID 87548518
hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 87927863
3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488
2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid
CID 87883199
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid
CID 59287637
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid (CID 89160846) is (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid is CSC[C@H](NC(=O)OCCCCCOC(=O)N[C@@H](CSSC)C(O)O)C(=O)O.
What is the InChIKey of (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid?
The InChIKey is WSJSWOIKYFSUCX-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H28N2O8S3/c1-26-8-10(12(18)19)16-14(22)24-6-4-3-5-7-25-15(23)17-11(13(20)21)9-28-27-2/h10-11,13,20-21H,3-9H2,1-2H3,(H,16,22)(H,17,23)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid?
(2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid has a molecular weight of 460.60 g/mol, XLogP of 1.12, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 89160846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).