(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid

C10H21N3O3 — CID 61404306

IUPAC(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
SMILESCNCCCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H21N3O3/c1-7(2)8(9(14)15)13-10(16)12-6-4-5-11-3/h7-8,11H,4-6H2,1-3H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyLJBQOWINLZMHJI-QMMMGPOBSA-N
MW231.30 g/mol
LogP0.00
Rot. Bonds7

About (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid

(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid (PubChem CID 61404306) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
PubChem CID61404306
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
SMILESCNCCCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H21N3O3/c1-7(2)8(9(14)15)13-10(16)12-6-4-5-11-3/h7-8,11H,4-6H2,1-3H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeyLJBQOWINLZMHJI-QMMMGPOBSA-N
XLogP0.00
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 61408013
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
CID 104867026
2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 16789059
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
CID 64598628

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid (CID 61404306) is (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid is CNCCCNC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid?
The InChIKey is LJBQOWINLZMHJI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-7(2)8(9(14)15)13-10(16)12-6-4-5-11-3/h7-8,11H,4-6H2,1-3H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid has a molecular weight of 231.30 g/mol, XLogP of 0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61404306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).