(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid

C12H23N3O3 — CID 61408013

IUPAC(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCCCNC1CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-8(2)10(11(16)17)15-12(18)14-7-3-6-13-9-4-5-9/h8-10,13H,3-7H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyGQJQAWKTOLRCFU-JTQLQIEISA-N
MW257.33 g/mol
LogP0.54
Rot. Bonds8

About (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid

(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 61408013) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
PubChem CID61408013
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCCCNC1CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-8(2)10(11(16)17)15-12(18)14-7-3-6-13-9-4-5-9/h8-10,13H,3-7H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyGQJQAWKTOLRCFU-JTQLQIEISA-N
XLogP0.54
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.54
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

(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 79400813
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
CID 61404756
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
(2S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylbutanoic acid
CID 63834422
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
CID 107838733
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826543
3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
CID 65159095

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid (CID 61408013) is (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NCCCNC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is GQJQAWKTOLRCFU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O3/c1-8(2)10(11(16)17)15-12(18)14-7-3-6-13-9-4-5-9/h8-10,13H,3-7H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61408013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).