(2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid

C14H22N2O4 — CID 137464720

IUPAC(2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid
SMILESN[C@@H](CCCCNC(=O)OCC1CC2(C=C2)C1)C(=O)O
InChIInChI=1S/C14H22N2O4/c15-11(12(17)18)3-1-2-6-16-13(19)20-9-10-7-14(8-10)4-5-14/h4-5,10-11H,1-3,6-9,15H2,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyGRRGXEAFBPMUKG-NSHDSACASA-N
MW282.34 g/mol
LogP1.26
Rot. Bonds8

About (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid

(2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 137464720) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid
PubChem CID137464720
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid
SMILESN[C@@H](CCCCNC(=O)OCC1CC2(C=C2)C1)C(=O)O
InChIInChI=1S/C14H22N2O4/c15-11(12(17)18)3-1-2-6-16-13(19)20-9-10-7-14(8-10)4-5-14/h4-5,10-11H,1-3,6-9,15H2,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyGRRGXEAFBPMUKG-NSHDSACASA-N
XLogP1.26
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid
CID 146552416
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
(2S)-2-amino-6-(cyclopropyloxycarbonylamino)hexanoic acid
CID 90090745
(2S)-2-amino-6-[[(1R,2S,3R)-2-butyl-3-propylcyclopropyl]methoxycarbonylamino]hexanoic acid
CID 170291984
(2S)-2-methyl-6-(spiro[2.4]hepta-4,6-dien-2-ylmethoxycarbonylamino)hexanoic acid
CID 157425989
(2S)-2-amino-6-(butoxycarbonylamino)hexanoic acid
CID 87110620
2-amino-6-(2-trimethylsilylethoxycarbonylamino)hexanoic acid
CID 87631740
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid (CID 137464720) is (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid is N[C@@H](CCCCNC(=O)OCC1CC2(C=C2)C1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is GRRGXEAFBPMUKG-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4/c15-11(12(17)18)3-1-2-6-16-13(19)20-9-10-7-14(8-10)4-5-14/h4-5,10-11H,1-3,6-9,15H2,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid?
(2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(spiro[2.3]hex-1-en-5-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 137464720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).