(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

C12H22N4O5 — CID 5496618

IUPAC(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIInChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1
InChIKeyFGSNBBSHVNLDMX-YUMQZZPRSA-N
MW302.33 g/mol
LogP-1.74
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (PubChem CID 5496618) has the molecular formula C12H22N4O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
PubChem CID5496618
Molecular FormulaC12H22N4O5
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIInChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1
InChIKeyFGSNBBSHVNLDMX-YUMQZZPRSA-N
XLogP-1.74
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

BB 3497
CID 159596
(R)-N*4*-Hydroxy-2-isobutyl-N*1*-((R)-3-methyl-1-methylcarbamoyl-butyl)-succinamide
CID 44311491
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-dimethylamino-1-((S)-dimethyl-carbamoyl)-pentyl]-amide
CID 9953314
(R)-2-[(Formyl-hydroxy-amino)-methyl]-heptanoic acid [5-amino-1-((S)-hexylcarbamoyl)-pentyl]-amide
CID 11154219
2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid ((S)-1-dimethylcarbamoyl-2,2-dimethyl-propyl)-amide
CID 22096205
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-dimethyl-carbamoyl)-pentyl]-amide
CID 44324505
Chrysosporide
CID 16091636
(2S)-N-[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 446433
(2R,3S)-3-acetamido-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11793654
For-N(OH)bAla(2S-Bu)-Gly(tBu)-NMe2
CID 16057741
For-N(OH)bAla(2R-iBu,3S-Me)-Gly(tBu)-NHMe
CID 44308377
For-N(OH)bAla(2R-iBu,3S-Me)-Gly(tBu)-NH2
CID 44308488

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (CID 5496618) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The InChIKey is FGSNBBSHVNLDMX-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide has a molecular weight of 302.33 g/mol, XLogP of -1.74, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is sourced from PubChem (CID 5496618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).