(2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide

C18H35N3O5 — CID 22941550

IUPAC(2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)CC[C@H](O)C(=O)N(O)C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H35N3O5/c1-11(2)9-10-12(22)15(24)21(26)16(25)19-13(17(3,4)5)14(23)20-18(6,7)8/h11-13,22,26H,9-10H2,1-8H3,(H,19,25)(H,20,23)/t12-,13+/m0/s1
InChIKeyGTYYNNGZIKCMRH-QWHCGFSZSA-N
MW373.49 g/mol
LogP2.04
Rot. Bonds6

About (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide

(2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 22941550) has the molecular formula C18H35N3O5 and a molecular weight of 373.49 g/mol. Its IUPAC name is (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID22941550
Molecular FormulaC18H35N3O5
Molecular Weight373.49 g/mol
Exact Mass373.26
IUPAC Name(2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)CC[C@H](O)C(=O)N(O)C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H35N3O5/c1-11(2)9-10-12(22)15(24)21(26)16(25)19-13(17(3,4)5)14(23)20-18(6,7)8/h11-13,22,26H,9-10H2,1-8H3,(H,19,25)(H,20,23)/t12-,13+/m0/s1
InChIKeyGTYYNNGZIKCMRH-QWHCGFSZSA-N
XLogP2.04
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide
CID 21309265
(2R,3S)-N-[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
CID 10619360
(2S)-N-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-N-hydroxy-5-methyl-2-(thiophen-2-ylsulfinylmethyl)hexanamide
CID 22885468
methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate
CID 57003485
(2R)-3,3-dimethyl-2-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 103927599
(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 104864085
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 78790706
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143353167
(2S)-2-(tert-butylcarbamoylamino)-N-cyclopropyl-3,3-dimethylbutanamide
CID 173105917
N-tert-butyl-2-methylpropanamide;ethane
CID 143588307
2-acetamido-N-(1-hydroxy-2-methylpropan-2-yl)-N,3-dimethylbutanamide
CID 113476033
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide (CID 22941550) is (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)CC[C@H](O)C(=O)N(O)C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is GTYYNNGZIKCMRH-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H35N3O5/c1-11(2)9-10-12(22)15(24)21(26)16(25)19-13(17(3,4)5)14(23)20-18(6,7)8/h11-13,22,26H,9-10H2,1-8H3,(H,19,25)(H,20,23)/t12-,13+/m0/s1.
What are the key properties of (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide?
(2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 373.49 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 22941550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).