tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate

C9H17N3O4 — CID 7034344

IUPACtert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C9H17N3O4/c1-9(2,3)16-8(15)12-5(7(11)14)4-6(10)13/h5H,4H2,1-3H3,(H2,10,13)(H2,11,14)(H,12,15)/t5-/m0/s1
InChIKeyDVBNTRUNEKAQSQ-YFKPBYRVSA-N
MW231.25 g/mol
LogP-0.76
Rot. Bonds4

About tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate (PubChem CID 7034344) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
PubChem CID7034344
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Nametert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C9H17N3O4/c1-9(2,3)16-8(15)12-5(7(11)14)4-6(10)13/h5H,4H2,1-3H3,(H2,10,13)(H2,11,14)(H,12,15)/t5-/m0/s1
InChIKeyDVBNTRUNEKAQSQ-YFKPBYRVSA-N
XLogP-0.76
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
tert-butyl N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 59111391
tert-butyl N-[(Z,3R)-5,6-diamino-2-oxohex-5-en-3-yl]carbamate
CID 89390053
tert-butyl N-[(2S)-4-amino-1-(4-aminobutylamino)-1,4-dioxobutan-2-yl]carbamate
CID 10566282
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate
CID 130261667
tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate (CID 7034344) is tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is DVBNTRUNEKAQSQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-9(2,3)16-8(15)12-5(7(11)14)4-6(10)13/h5H,4H2,1-3H3,(H2,10,13)(H2,11,14)(H,12,15)/t5-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 231.25 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 7034344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).