CID 157408657

C14H25NNaO5 — CID 157408657

IUPAC—
SMILESCC(C)COC[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O.[Na]
InChIInChI=1S/C14H25NO5.Na/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18;/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18);/t10-,11-,12-;/m0./s1
InChIKeyBOAFVQLCNJUBOK-LFELFHSZSA-N
MW310.35 g/mol
LogP0.66
Rot. Bonds9

About CID 157408657

CID 157408657 (PubChem CID 157408657) has the molecular formula C14H25NNaO5 and a molecular weight of 310.35 g/mol.

Molecular Properties

Compound NameCID 157408657
PubChem CID157408657
Molecular FormulaC14H25NNaO5
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name—
SMILESCC(C)COC[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O.[Na]
InChIInChI=1S/C14H25NO5.Na/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18;/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18);/t10-,11-,12-;/m0./s1
InChIKeyBOAFVQLCNJUBOK-LFELFHSZSA-N
XLogP0.66
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 24888663
(2S,3S)-3-[[(2S)-1-(cyclopropylmethoxy)-4-methylhexan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 18741213
ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 12051486
3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074703
sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride
CID 173427162
(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678897
3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074704
4-methyl-2-(2-methylpropoxymethyl)pentanoic acid
CID 23168896
(2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 162986749
3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 57284051
(2R,3R)-3-[[(2S)-4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678737

Frequently Asked Questions

What is the IUPAC name of CID 157408657?
The IUPAC name of CID 157408657 (CID 157408657) is not available.
What is the SMILES notation for CID 157408657?
The canonical SMILES for CID 157408657 is CC(C)COC[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O.[Na].
What is the InChIKey of CID 157408657?
The InChIKey is BOAFVQLCNJUBOK-LFELFHSZSA-N. The full InChI is InChI=1S/C14H25NO5.Na/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18;/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18);/t10-,11-,12-;/m0./s1.
What are the key properties of CID 157408657?
CID 157408657 has a molecular weight of 310.35 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157408657 is sourced from PubChem (CID 157408657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).