(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid

C15H26N2O5 — CID 132564433

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H26N2O5/c1-10(2)12(18)16-9-7-6-8-11(13(19)20)17-14(21)22-15(3,4)5/h11H,1,6-9H2,2-5H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m0/s1
InChIKeyMHAAKJGXMPNFIK-NSHDSACASA-N
MW314.38 g/mol
LogP1.83
Rot. Bonds8

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid (PubChem CID 132564433) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
PubChem CID132564433
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H26N2O5/c1-10(2)12(18)16-9-7-6-8-11(13(19)20)17-14(21)22-15(3,4)5/h11H,1,6-9H2,2-5H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m0/s1
InChIKeyMHAAKJGXMPNFIK-NSHDSACASA-N
XLogP1.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid (CID 132564433) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid is C=C(C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The InChIKey is MHAAKJGXMPNFIK-NSHDSACASA-N. The full InChI is InChI=1S/C15H26N2O5/c1-10(2)12(18)16-9-7-6-8-11(13(19)20)17-14(21)22-15(3,4)5/h11H,1,6-9H2,2-5H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid has a molecular weight of 314.38 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 132564433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).