(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid

C13H25N3O4 — CID 115356620

IUPAC(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-6-8(2)10(11(18)19)15-12(20)14-7-9(17)16-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8?,10-/m0/s1
InChIKeyXATUSWBRHDGRDT-HTLJXXAVSA-N
MW287.36 g/mol
LogP0.70
Rot. Bonds6

About (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid

(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 115356620) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
PubChem CID115356620
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-6-8(2)10(11(18)19)15-12(20)14-7-9(17)16-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8?,10-/m0/s1
InChIKeyXATUSWBRHDGRDT-HTLJXXAVSA-N
XLogP0.70
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
CID 61197618
3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid
CID 61201554
(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid
CID 119194294
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
CID 61197820
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 104966552
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
(2S,3S)-2-[(2-methoxy-2-methylpropanoyl)amino]-3-methylpentanoic acid
CID 103018390
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoic acid
CID 4182583
2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-methylpentanamide
CID 43515212
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid (CID 115356620) is (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NCC(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid?
The InChIKey is XATUSWBRHDGRDT-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-6-8(2)10(11(18)19)15-12(20)14-7-9(17)16-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 115356620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).