(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate

C15H31NO5 — CID 71347237

IUPAC(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O.O
InChIInChI=1S/C15H29NO4.H2O/c1-2-3-4-5-6-7-8-9-10-11-14(18)16-13(12-17)15(19)20;/h13,17H,2-12H2,1H3,(H,16,18)(H,19,20);1H2/t13-;/m0./s1
InChIKeyQSNBPRYUEWIWMC-ZOWNYOTGSA-N
MW305.41 g/mol
LogP1.64
Rot. Bonds13

About (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate

(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate (PubChem CID 71347237) has the molecular formula C15H31NO5 and a molecular weight of 305.41 g/mol. Its IUPAC name is (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
PubChem CID71347237
Molecular FormulaC15H31NO5
Molecular Weight305.41 g/mol
Exact Mass305.22
IUPAC Name(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O.O
InChIInChI=1S/C15H29NO4.H2O/c1-2-3-4-5-6-7-8-9-10-11-14(18)16-13(12-17)15(19)20;/h13,17H,2-12H2,1H3,(H,16,18)(H,19,20);1H2/t13-;/m0./s1
InChIKeyQSNBPRYUEWIWMC-ZOWNYOTGSA-N
XLogP1.64
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
3-amino-2-(hexadecanoylamino)propanoic acid
CID 155315524
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate?
The IUPAC name of (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate (CID 71347237) is (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate.
What is the SMILES notation for (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate?
The canonical SMILES for (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate is CCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O.O.
What is the InChIKey of (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate?
The InChIKey is QSNBPRYUEWIWMC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H29NO4.H2O/c1-2-3-4-5-6-7-8-9-10-11-14(18)16-13(12-17)15(19)20;/h13,17H,2-12H2,1H3,(H,16,18)(H,19,20);1H2/t13-;/m0./s1.
What are the key properties of (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate?
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate has a molecular weight of 305.41 g/mol, XLogP of 1.64, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate is sourced from PubChem (CID 71347237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).