(Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid

C18H35NO5 — CID 10246988

IUPAC(Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid
SMILESCCCCCCCCCC/C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)16(22)18(19,14-20)17(23)24/h11-12,15-16,20-22H,2-10,13-14,19H2,1H3,(H,23,24)/b12-11-/t15-,16+,18+/m1/s1
InChIKeyUMMSLMGCDKVSCL-VZOSEYCOSA-N
MW345.48 g/mol
LogP1.96
Rot. Bonds15

About (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid

(Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid (PubChem CID 10246988) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid.

Molecular Properties

Compound Name(Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid
PubChem CID10246988
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name(Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid
SMILESCCCCCCCCCC/C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)16(22)18(19,14-20)17(23)24/h11-12,15-16,20-22H,2-10,13-14,19H2,1H3,(H,23,24)/b12-11-/t15-,16+,18+/m1/s1
InChIKeyUMMSLMGCDKVSCL-VZOSEYCOSA-N
XLogP1.96
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid
CID 162987229
(E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid
CID 10454600
(E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid
CID 24798244
(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol
CID 10572438
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
acetic acid;(E)-tetradec-7-ene
CID 174697247
(Z)-2-hydroxydodec-4-enoic acid
CID 134931228
N-[(E,2S,3R)-3-hydroxynonadec-5-en-2-yl]acetamide
CID 54753225
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid?
The IUPAC name of (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid (CID 10246988) is (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid.
What is the SMILES notation for (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid?
The canonical SMILES for (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid is CCCCCCCCCC/C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O.
What is the InChIKey of (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid?
The InChIKey is UMMSLMGCDKVSCL-VZOSEYCOSA-N. The full InChI is InChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)16(22)18(19,14-20)17(23)24/h11-12,15-16,20-22H,2-10,13-14,19H2,1H3,(H,23,24)/b12-11-/t15-,16+,18+/m1/s1.
What are the key properties of (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid?
(Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid has a molecular weight of 345.48 g/mol, XLogP of 1.96, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid is sourced from PubChem (CID 10246988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).