(2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid

C12H21N3O7 — CID 153392866

IUPAC(2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NOCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H21N3O7/c1-12(2,3)22-11(20)15-21-6-9(17)14-7(10(18)19)4-5-8(13)16/h7H,4-6H2,1-3H3,(H2,13,16)(H,14,17)(H,15,20)(H,18,19)/t7-/m0/s1
InChIKeyOHYJOZJEFJETDF-ZETCQYMHSA-N
MW319.31 g/mol
LogP-0.72
Rot. Bonds8

About (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid (PubChem CID 153392866) has the molecular formula C12H21N3O7 and a molecular weight of 319.31 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid
PubChem CID153392866
Molecular FormulaC12H21N3O7
Molecular Weight319.31 g/mol
Exact Mass319.14
IUPAC Name(2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NOCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H21N3O7/c1-12(2,3)22-11(20)15-21-6-9(17)14-7(10(18)19)4-5-8(13)16/h7H,4-6H2,1-3H3,(H2,13,16)(H,14,17)(H,15,20)(H,18,19)/t7-/m0/s1
InChIKeyOHYJOZJEFJETDF-ZETCQYMHSA-N
XLogP-0.72
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-5-oxo-2-[(2-propoxyacetyl)amino]pentanoic acid
CID 107937845
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
(2S)-5-amino-2-[(3-hydroxy-3-methylbutanoyl)amino]-5-oxopentanoic acid
CID 90239937
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
(2S)-5-amino-2-[3-(methoxycarbonylamino)propanoylamino]-5-oxopentanoic acid
CID 170287274
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
(2S)-5-amino-2-[(3-amino-5,5-dimethylhexanoyl)amino]-5-oxopentanoic acid
CID 104867283
tert-butyl N-[2-(ethylamino)-2-oxoethoxy]carbamate
CID 88940321
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
5-amino-2-[(6-amino-4,4-dimethylhexanoyl)amino]-5-oxopentanoic acid
CID 65292107
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid (CID 153392866) is (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NOCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid?
The InChIKey is OHYJOZJEFJETDF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H21N3O7/c1-12(2,3)22-11(20)15-21-6-9(17)14-7(10(18)19)4-5-8(13)16/h7H,4-6H2,1-3H3,(H2,13,16)(H,14,17)(H,15,20)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid has a molecular weight of 319.31 g/mol, XLogP of -0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 153392866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).