2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

C28H55N3O8S — CID 174744349

IUPAC2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCCNC(CSCC(O)CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C28H55N3O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-25(21-40-20-22(35)17-32)27(37)30-23(18-33)26(36)31-24(19-34)28(38)39/h22-25,29,32-35H,2-21H2,1H3,(H,30,37)(H,31,36)(H,38,39)
InChIKeyQFWKFSIYPQSGJY-UHFFFAOYSA-N
MW593.83 g/mol
LogP1.55
Rot. Bonds28

About 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 174744349) has the molecular formula C28H55N3O8S and a molecular weight of 593.83 g/mol. Its IUPAC name is 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID174744349
Molecular FormulaC28H55N3O8S
Molecular Weight593.83 g/mol
Exact Mass593.37
IUPAC Name2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCCNC(CSCC(O)CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C28H55N3O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-25(21-40-20-22(35)17-32)27(37)30-23(18-33)26(36)31-24(19-34)28(38)39/h22-25,29,32-35H,2-21H2,1H3,(H,30,37)(H,31,36)(H,38,39)
InChIKeyQFWKFSIYPQSGJY-UHFFFAOYSA-N
XLogP1.55
TPSA188.45 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 51.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
CID 22826128
(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826114
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175044888
2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 90284916
2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 118524214
(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
CID 87470743
2-(decylamino)butanedioic acid
CID 11162902
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
2-(pentylamino)octanoic acid
CID 129188286
2-(dodecylamino)hexanoic acid
CID 139637216
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (CID 174744349) is 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is CCCCCCCCCCCCCCCCNC(CSCC(O)CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QFWKFSIYPQSGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N3O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-25(21-40-20-22(35)17-32)27(37)30-23(18-33)26(36)31-24(19-34)28(38)39/h22-25,29,32-35H,2-21H2,1H3,(H,30,37)(H,31,36)(H,38,39).
What are the key properties of 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 593.83 g/mol, XLogP of 1.55, 28 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-(2,3-dihydroxypropylsulfanyl)-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 174744349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).