(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid

C12H23N3O5 — CID 63718851

IUPAC(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCC(C)CCOCCNC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(2)3-5-20-6-4-14-12(19)15-9(11(17)18)7-10(13)16/h8-9H,3-7H2,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyDUJZLWBBVHHBNU-VIFPVBQESA-N
MW289.33 g/mol
LogP-0.32
Rot. Bonds10

About (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 63718851) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID63718851
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCC(C)CCOCCNC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(2)3-5-20-6-4-14-12(19)15-9(11(17)18)7-10(13)16/h8-9H,3-7H2,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyDUJZLWBBVHHBNU-VIFPVBQESA-N
XLogP-0.32
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
CID 63716980
(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
CID 104877273
4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004390
(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494157
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2R)-2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]butanoic acid
CID 106239604
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
CID 63957476
2-(2-carbamoyloxyethylcarbamoylamino)butanedioic acid
CID 83204397
2-[2-[2-(3-methylbutoxy)ethylcarbamoylamino]ethoxy]acetic acid
CID 79463945
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
(2S)-4-amino-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 63714734

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid (CID 63718851) is (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid is CC(C)CCOCCNC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is DUJZLWBBVHHBNU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23N3O5/c1-8(2)3-5-20-6-4-14-12(19)15-9(11(17)18)7-10(13)16/h8-9H,3-7H2,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.32, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63718851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).