(2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide

C11H16BrN3O2S — CID 94025627

IUPAC(2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NC(N)=O)C(=O)NCc1csc(Br)c1
InChIInChI=1S/C11H16BrN3O2S/c1-6(2)9(15-11(13)17)10(16)14-4-7-3-8(12)18-5-7/h3,5-6,9H,4H2,1-2H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1
InChIKeyBRHDVIMPHNTCAN-SECBINFHSA-N
MW334.24 g/mol
LogP1.82
Rot. Bonds5

About (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide

(2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide (PubChem CID 94025627) has the molecular formula C11H16BrN3O2S and a molecular weight of 334.24 g/mol. Its IUPAC name is (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide
PubChem CID94025627
Molecular FormulaC11H16BrN3O2S
Molecular Weight334.24 g/mol
Exact Mass333.01
IUPAC Name(2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NC(N)=O)C(=O)NCc1csc(Br)c1
InChIInChI=1S/C11H16BrN3O2S/c1-6(2)9(15-11(13)17)10(16)14-4-7-3-8(12)18-5-7/h3,5-6,9H,4H2,1-2H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1
InChIKeyBRHDVIMPHNTCAN-SECBINFHSA-N
XLogP1.82
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide
CID 131134392
(2S)-2-amino-N-[(5-bromothiophen-3-yl)methyl]butanamide;hydrochloride
CID 119294090
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
N-[(5-bromothiophen-3-yl)methyl]propan-2-amine
CID 43431930
N-[4-[[[2-(carbamoylamino)-3-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 42927190
methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
CID 43689088
(2R)-2-(carbamoylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 35138595
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
N-[(5-bromothiophen-3-yl)methyl]thiadiazole-4-carboxamide
CID 47329110
N-[(5-bromothiophen-3-yl)methyl]hydroxylamine
CID 82686785

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide?
The IUPAC name of (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide (CID 94025627) is (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide.
What is the SMILES notation for (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide?
The canonical SMILES for (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide is CC(C)[C@@H](NC(N)=O)C(=O)NCc1csc(Br)c1.
What is the InChIKey of (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide?
The InChIKey is BRHDVIMPHNTCAN-SECBINFHSA-N. The full InChI is InChI=1S/C11H16BrN3O2S/c1-6(2)9(15-11(13)17)10(16)14-4-7-3-8(12)18-5-7/h3,5-6,9H,4H2,1-2H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1.
What are the key properties of (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide?
(2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide has a molecular weight of 334.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide is sourced from PubChem (CID 94025627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).