(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid

C18H28N2O3 — CID 119368577

IUPAC(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCN(CC)Cc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H28N2O3/c1-5-11-20(6-2)12-14-7-9-15(10-8-14)17(21)19-16(13(3)4)18(22)23/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,19,21)(H,22,23)/t16-/m1/s1
InChIKeyLYCYIOCOSCKFSD-MRXNPFEDSA-N
MW320.43 g/mol
LogP2.76
Rot. Bonds9

About (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid

(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 119368577) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID119368577
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCN(CC)Cc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H28N2O3/c1-5-11-20(6-2)12-14-7-9-15(10-8-14)17(21)19-16(13(3)4)18(22)23/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,19,21)(H,22,23)/t16-/m1/s1
InChIKeyLYCYIOCOSCKFSD-MRXNPFEDSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]propanoic acid
CID 119369868
(2R)-3-methyl-2-[[4-[methyl(propyl)amino]benzoyl]amino]butanoic acid
CID 119369470
4-[(dipropylamino)methyl]-N-(1-phenylpropan-2-yl)benzamide
CID 3027107
4-[(dipropylamino)methyl]-N-(1-phenylpropan-2-yl)benzamide;hydrochloride
CID 3027106
(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
CID 119359676
(2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid
CID 119359449
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
2-[ethyl-[[4-(hydrazinecarbonyl)phenyl]methyl]amino]-N-propan-2-ylacetamide
CID 63584771
4-[[ethyl(2-hydroxyethyl)amino]methyl]benzohydrazide
CID 63572832
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
4-[(dibutylamino)methyl]-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 129361894

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid (CID 119368577) is (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid is CCCN(CC)Cc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is LYCYIOCOSCKFSD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-11-20(6-2)12-14-7-9-15(10-8-14)17(21)19-16(13(3)4)18(22)23/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,19,21)(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 320.43 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).