(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid

C14H26N2O5 — CID 107146646

IUPAC(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)CC1(O)CCOCC1)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-3-4-5-11(12(17)18)15-13(19)16(2)10-14(20)6-8-21-9-7-14/h11,20H,3-10H2,1-2H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyVTLRUIPERNGMCH-NSHDSACASA-N
MW302.37 g/mol
LogP0.81
Rot. Bonds7

About (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid

(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid (PubChem CID 107146646) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid
PubChem CID107146646
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)CC1(O)CCOCC1)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-3-4-5-11(12(17)18)15-13(19)16(2)10-14(20)6-8-21-9-7-14/h11,20H,3-10H2,1-2H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyVTLRUIPERNGMCH-NSHDSACASA-N
XLogP0.81
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid (CID 107146646) is (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N(C)CC1(O)CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
The InChIKey is VTLRUIPERNGMCH-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O5/c1-3-4-5-11(12(17)18)15-13(19)16(2)10-14(20)6-8-21-9-7-14/h11,20H,3-10H2,1-2H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid has a molecular weight of 302.37 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid is sourced from PubChem (CID 107146646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).