(2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C12H20N2O6 — CID 10613321

IUPAC(2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC/N=C/C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-12(2,3)20-11(19)14-8(10(17)18)5-4-6-13-7-9(15)16/h7-8H,4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b13-7+/t8-/m0/s1
InChIKeyHHIJCBGMXILEBD-MTDSNMTDSA-N
MW288.30 g/mol
LogP0.90
Rot. Bonds7

About (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 10613321) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID10613321
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC/N=C/C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-12(2,3)20-11(19)14-8(10(17)18)5-4-6-13-7-9(15)16/h7-8H,4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b13-7+/t8-/m0/s1
InChIKeyHHIJCBGMXILEBD-MTDSNMTDSA-N
XLogP0.90
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(1-carboxyethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10709470
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 10613321) is (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC/N=C/C(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is HHIJCBGMXILEBD-MTDSNMTDSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-12(2,3)20-11(19)14-8(10(17)18)5-4-6-13-7-9(15)16/h7-8H,4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b13-7+/t8-/m0/s1.
What are the key properties of (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 288.30 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 10613321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).