4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid

C33H41N3O6S — CID 174918606

IUPAC4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid
SMILESNCc1ccccc1CCCC(=O)O.N[C@@H](CC(=O)O)Cc1cccs1.N[C@H](CC(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C14H15NO2.C11H15NO2.C8H11NO2S/c15-12(9-14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11;12-8-10-5-2-1-4-9(10)6-3-7-11(13)14;9-6(5-8(10)11)4-7-2-1-3-12-7/h1-7,12H,8-9,15H2,(H,16,17);1-2,4-5H,3,6-8,12H2,(H,13,14);1-3,6H,4-5,9H2,(H,10,11)/t12-;;6-/m0.1/s1
InChIKeyMQOARGZBUJVLON-HEEWTCBLSA-N
MW607.77 g/mol
LogP4.83
Rot. Bonds13

About 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid

4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid (PubChem CID 174918606) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid
PubChem CID174918606
Molecular FormulaC33H41N3O6S
Molecular Weight607.77 g/mol
Exact Mass607.27
IUPAC Name4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid
SMILESNCc1ccccc1CCCC(=O)O.N[C@@H](CC(=O)O)Cc1cccs1.N[C@H](CC(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C14H15NO2.C11H15NO2.C8H11NO2S/c15-12(9-14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11;12-8-10-5-2-1-4-9(10)6-3-7-11(13)14;9-6(5-8(10)11)4-7-2-1-3-12-7/h1-7,12H,8-9,15H2,(H,16,17);1-2,4-5H,3,6-8,12H2,(H,13,14);1-3,6H,4-5,9H2,(H,10,11)/t12-;;6-/m0.1/s1
InChIKeyMQOARGZBUJVLON-HEEWTCBLSA-N
XLogP4.83
TPSA189.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-4-naphthalen-1-ylbutanoic acid
CID 53395054
(4S)-4-amino-5-naphthalen-1-ylpentanoic acid
CID 66644807
1-naphthalen-1-yl-3-thiophen-2-ylpropan-2-ol
CID 62606396
1-naphthalen-1-yl-4-thiophen-2-ylbutan-2-one
CID 105101445
N'-(2-naphthalen-1-ylacetyl)-3-thiophen-2-ylpropanehydrazide
CID 42386767
1-(7-methoxynaphthalen-1-yl)-3-thiophen-2-ylpropan-2-amine
CID 115506200
methyl (3R)-3-amino-4-thiophen-2-ylbutanoate
CID 141263920
(2S)-2-amino-3-naphthalen-1-ylpropan-1-ol
CID 57252069
2-(naphthalen-1-ylmethyl)thiophene
CID 23454862
5-amino-4-oxopentanoic acid;2-naphthalen-1-ylacetic acid
CID 175124384
(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
CID 24820282
(3R)-3-acetamido-4-naphthalen-1-ylbutanoic acid
CID 166000608

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid (CID 174918606) is 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid is NCc1ccccc1CCCC(=O)O.N[C@@H](CC(=O)O)Cc1cccs1.N[C@H](CC(=O)O)Cc1cccc2ccccc12.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid?
The InChIKey is MQOARGZBUJVLON-HEEWTCBLSA-N. The full InChI is InChI=1S/C14H15NO2.C11H15NO2.C8H11NO2S/c15-12(9-14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11;12-8-10-5-2-1-4-9(10)6-3-7-11(13)14;9-6(5-8(10)11)4-7-2-1-3-12-7/h1-7,12H,8-9,15H2,(H,16,17);1-2,4-5H,3,6-8,12H2,(H,13,14);1-3,6H,4-5,9H2,(H,10,11)/t12-;;6-/m0.1/s1.
What are the key properties of 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid?
4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid has a molecular weight of 607.77 g/mol, XLogP of 4.83, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]butanoic acid;(3S)-3-amino-4-naphthalen-1-ylbutanoic acid;(3S)-3-amino-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 174918606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).