sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride

C17H33ClNNaO5 — CID 175545509

IUPACsodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
SMILESCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)O.Cl.[H-].[Na+]
InChIInChI=1S/C17H31NO5.ClH.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15(19)23-16(20)13-12-14(18)17(21)22;;;/h14H,2-13,18H2,1H3,(H,21,22);1H;;/q;;+1;-1/t14-;;;/m0.../s1
InChIKeyVNKRQDJQCXLXIA-ZSOSHZMMSA-N
MW389.90 g/mol
LogP0.71
Rot. Bonds14

About sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride

sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride (PubChem CID 175545509) has the molecular formula C17H33ClNNaO5 and a molecular weight of 389.90 g/mol. Its IUPAC name is sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride.

Molecular Properties

Compound Namesodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
PubChem CID175545509
Molecular FormulaC17H33ClNNaO5
Molecular Weight389.90 g/mol
Exact Mass389.19
IUPAC Namesodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
SMILESCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)O.Cl.[H-].[Na+]
InChIInChI=1S/C17H31NO5.ClH.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15(19)23-16(20)13-12-14(18)17(21)22;;;/h14H,2-13,18H2,1H3,(H,21,22);1H;;/q;;+1;-1/t14-;;;/m0.../s1
InChIKeyVNKRQDJQCXLXIA-ZSOSHZMMSA-N
XLogP0.71
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
sodium (2R)-2-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 87959337
1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
CID 135151678
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 126494554
potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate
CID 135151670
sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride
CID 174513542

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride?
The IUPAC name of sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride (CID 175545509) is sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride.
What is the SMILES notation for sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride?
The canonical SMILES for sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride is CCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)O.Cl.[H-].[Na+].
What is the InChIKey of sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride?
The InChIKey is VNKRQDJQCXLXIA-ZSOSHZMMSA-N. The full InChI is InChI=1S/C17H31NO5.ClH.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15(19)23-16(20)13-12-14(18)17(21)22;;;/h14H,2-13,18H2,1H3,(H,21,22);1H;;/q;;+1;-1/t14-;;;/m0.../s1.
What are the key properties of sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride?
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride has a molecular weight of 389.90 g/mol, XLogP of 0.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride is sourced from PubChem (CID 175545509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).