(2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide

C10H19BrN2O2 — CID 165430637

IUPAC(2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NCCCBr)C(C)C
InChIInChI=1S/C10H19BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKeyIEVYCEWEWALKSB-VIFPVBQESA-N
MW279.18 g/mol
LogP1.05
Rot. Bonds6

About (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide

(2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide (PubChem CID 165430637) has the molecular formula C10H19BrN2O2 and a molecular weight of 279.18 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide
PubChem CID165430637
Molecular FormulaC10H19BrN2O2
Molecular Weight279.18 g/mol
Exact Mass278.06
IUPAC Name(2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NCCCBr)C(C)C
InChIInChI=1S/C10H19BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKeyIEVYCEWEWALKSB-VIFPVBQESA-N
XLogP1.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S,6S)-3,6-Diisopropylpiperazine-2,5-dione
CID 7075896
N-(Carbamoylmethyl)-2-acetamido-3-methylbutanamide
CID 644829
Cyclo-L-Val-L-Val
CID 637596
US8722896, N-[(2S)-2-Aminopropanoyl]-(2S)-valylamide
CID 58080388
3-methyl-N-{2-[(3-methylbutanoyl)amino]propyl}butanamide
CID 2931090
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-butylpentanamide
CID 10612186
L-alanyl-L-valinamide
CID 7019981
(2S)-2-amino-3-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]butanamide
CID 10537384
Valylvaline anhydride
CID 519728
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]butanamide
CID 9965113
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-methylpentanamide
CID 10728135
(2S)-2-[(4R)-4-(bromomethyl)-2-oxopyrrolidin-1-yl]butanamide
CID 11277035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide (CID 165430637) is (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide is CC(=O)N[C@H](C(=O)NCCCBr)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide?
The InChIKey is IEVYCEWEWALKSB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide?
(2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide has a molecular weight of 279.18 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(3-bromopropyl)-3-methylbutanamide is sourced from PubChem (CID 165430637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).