(1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate

C15H18BrN5O3 — CID 8880490

IUPAC(1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESCCCn1nnnc1COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN5O3/c1-3-8-21-13(18-19-20-21)9-24-15(23)10(2)17-14(22)11-4-6-12(16)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,17,22)/t10-/m0/s1
InChIKeyIGGYRGQULZJLBY-JTQLQIEISA-N
MW396.25 g/mol
LogP1.71
Rot. Bonds7

About (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate

(1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate (PubChem CID 8880490) has the molecular formula C15H18BrN5O3 and a molecular weight of 396.25 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
PubChem CID8880490
Molecular FormulaC15H18BrN5O3
Molecular Weight396.25 g/mol
Exact Mass395.06
IUPAC Name(1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESCCCn1nnnc1COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN5O3/c1-3-8-21-13(18-19-20-21)9-24-15(23)10(2)17-14(22)11-4-6-12(16)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,17,22)/t10-/m0/s1
InChIKeyIGGYRGQULZJLBY-JTQLQIEISA-N
XLogP1.71
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
(1-propyltetrazol-5-yl)methyl (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 39968413
2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880148
(1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7608080
(1-propyltetrazol-5-yl)methyl furan-3-carboxylate
CID 55463280
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880494
(1-propyltetrazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55401533
(1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate
CID 7715995
(1-propyltetrazol-5-yl)methyl 2-phenoxyacetate
CID 55397419
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880315
(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate
CID 55398660

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate (CID 8880490) is (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate is CCCn1nnnc1COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is IGGYRGQULZJLBY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18BrN5O3/c1-3-8-21-13(18-19-20-21)9-24-15(23)10(2)17-14(22)11-4-6-12(16)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,17,22)/t10-/m0/s1.
What are the key properties of (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate?
(1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 396.25 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 8880490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).